3-methyl-2-[(4-methyl-1H-pyrrole-3-carbonyl)amino]butanoic acid

C11H16N2O3 — CID 119170260

IUPAC3-methyl-2-[(4-methyl-1H-pyrrole-3-carbonyl)amino]butanoic acid
SMILESCc1c[nH]cc1C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C11H16N2O3/c1-6(2)9(11(15)16)13-10(14)8-5-12-4-7(8)3/h4-6,9,12H,1-3H3,(H,13,14)(H,15,16)
InChIKeyFAUPFYJYCACTPS-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.16
Rot. Bonds4

About 3-methyl-2-[(4-methyl-1H-pyrrole-3-carbonyl)amino]butanoic acid

3-methyl-2-[(4-methyl-1H-pyrrole-3-carbonyl)amino]butanoic acid (PubChem CID 119170260) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-methyl-2-[(4-methyl-1H-pyrrole-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(4-methyl-1H-pyrrole-3-carbonyl)amino]butanoic acid
PubChem CID119170260
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name3-methyl-2-[(4-methyl-1H-pyrrole-3-carbonyl)amino]butanoic acid
SMILESCc1c[nH]cc1C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C11H16N2O3/c1-6(2)9(11(15)16)13-10(14)8-5-12-4-7(8)3/h4-6,9,12H,1-3H3,(H,13,14)(H,15,16)
InChIKeyFAUPFYJYCACTPS-UHFFFAOYSA-N
XLogP1.16
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 120513273
(2S)-3-methyl-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 119360480
2-methyl-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119219025
N-[(2S)-1-aminopropan-2-yl]-4-methyl-1H-pyrrole-3-carboxamide;hydrochloride
CID 130611242
(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 61136401
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 107981488
2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 103628563
(2R)-3-methyl-2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]butanoic acid
CID 79011182
2-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 84557828
N-[1-[1-(hydroxymethyl)cyclobutyl]-2-methylpropyl]-4-methyl-1H-pyrrole-3-carboxamide
CID 126827767
(2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 122111192

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-methyl-1H-pyrrole-3-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(4-methyl-1H-pyrrole-3-carbonyl)amino]butanoic acid (CID 119170260) is 3-methyl-2-[(4-methyl-1H-pyrrole-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(4-methyl-1H-pyrrole-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(4-methyl-1H-pyrrole-3-carbonyl)amino]butanoic acid is Cc1c[nH]cc1C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[(4-methyl-1H-pyrrole-3-carbonyl)amino]butanoic acid?
The InChIKey is FAUPFYJYCACTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-6(2)9(11(15)16)13-10(14)8-5-12-4-7(8)3/h4-6,9,12H,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 3-methyl-2-[(4-methyl-1H-pyrrole-3-carbonyl)amino]butanoic acid?
3-methyl-2-[(4-methyl-1H-pyrrole-3-carbonyl)amino]butanoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-methyl-1H-pyrrole-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119170260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).