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Home Carboxys 3-Methyl-pyrrole-2,4-dicarboxylic acid

3-Methyl-pyrrole-2,4-dicarboxylic acid

CAS No.:
3780-41-4
Catalog Number:
AG00CKTG
Molecular Formula:
C7H7NO4
Molecular Weight:
169.1348
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Product Description
Catalog Number:
AG00CKTG
Chemical Name:
3-Methyl-pyrrole-2,4-dicarboxylic acid
CAS Number:
3780-41-4
Molecular Formula:
C7H7NO4
Molecular Weight:
169.1348
MDL Number:
MFCD09991921
IUPAC Name:
3-methyl-1H-pyrrole-2,4-dicarboxylic acid
InChI:
InChI=1S/C7H7NO4/c1-3-4(6(9)10)2-8-5(3)7(11)12/h2,8H,1H3,(H,9,10)(H,11,12)
InChI Key:
DVIKMLHVAWYDMS-UHFFFAOYSA-N
SMILES:
OC(=O)c1[nH]cc(c1C)C(=O)O
Properties
Complexity:
216  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
169.038g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
169.136g/mol
Monoisotopic Mass:
169.038g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
90.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5  
Literature
Title Journal
Two pathways for pyrrole formation in coumermycin A(1) biosynthesis: the central pyrrole moiety is formed from L-threonine. Chembiochem : a European journal of chemical biology 20111125
13C bis-labeled pyrroles: a tool for the identification of the rat metabolism of 3-methyl pyrrole-2,4-dicarboxylic acid 2-propyl ester 4-(1,2,2-trimethyl-propyl) ester. Bioorganic & medicinal chemistry letters 20070215
Assembly of dimeric variants of coumermycins by tandem action of the four biosynthetic enzymes CouL, CouM, CouP, and NovN. Biochemistry 20041130
3-Methyl pyrrole-2,4-dicarboxylic acid 2-propyl ester 4-(1,2,2-trimethyl-propyl) ester: an exploration of the C-2 position. Part I. Farmaco (Societa chimica italiana : 1989) 20040301
3-Methyl pyrrole-2,4-dicarboxylic acid 2-propyl ester 4-(1,2,2-trimethyl-propyl) ester: an exploration of the C-2 position. Part II, A solid-phase approach. Farmaco (Societa chimica italiana : 1989) 20040201
An unusual amide synthetase (CouL) from the coumermycin A1 biosynthetic gene cluster from Streptomyces rishiriensis DSM 40489. European journal of biochemistry 20031101
Genetic analysis of the biosynthesis of the pyrrole and carbamoyl moieties of coumermycin A1 and novobiocin. Molecular genetics and genomics : MGG 20021101
Properties