(2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid

C13H18N2O4 — CID 113353042

IUPAC(2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(=O)c1c[nH]c(C(=O)N[C@@H](C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C13H18N2O4/c1-7(16)8-5-9(14-6-8)11(17)15-10(12(18)19)13(2,3)4/h5-6,10,14H,1-4H3,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyCAXWZYYAGXDRFX-JTQLQIEISA-N
MW266.30 g/mol
LogP1.45
Rot. Bonds4

About (2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid

(2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 113353042) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
PubChem CID113353042
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(=O)c1c[nH]c(C(=O)N[C@@H](C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C13H18N2O4/c1-7(16)8-5-9(14-6-8)11(17)15-10(12(18)19)13(2,3)4/h5-6,10,14H,1-4H3,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyCAXWZYYAGXDRFX-JTQLQIEISA-N
XLogP1.45
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61143092
2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 43467839
(2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 61143233
(2S,3S)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 61132584
4-acetyl-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-1H-pyrrole-2-carboxamide
CID 103933422
(2S)-3,3-dimethyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid
CID 61144659
4-acetyl-1H-pyrrole-2-carbohydrazide
CID 2768115
4-acetyl-N-(1-hydroxybutan-2-yl)-1H-pyrrole-2-carboxamide
CID 43394554
2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-5-methoxypentanoic acid
CID 81077571
4-acetyl-N-(3-hydroxy-2,2,4-trimethylpentyl)-1H-pyrrole-2-carboxamide
CID 109379514
(2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144757
(2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894267

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid (CID 113353042) is (2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid is CC(=O)c1c[nH]c(C(=O)N[C@@H](C(=O)O)C(C)(C)C)c1.
What is the InChIKey of (2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is CAXWZYYAGXDRFX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O4/c1-7(16)8-5-9(14-6-8)11(17)15-10(12(18)19)13(2,3)4/h5-6,10,14H,1-4H3,(H,15,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid?
(2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 113353042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).