3-methyl-2-[(5-phenyl-1H-pyrrole-2-carbonyl)amino]butanoic acid

C16H18N2O3 — CID 119170464

IUPAC3-methyl-2-[(5-phenyl-1H-pyrrole-2-carbonyl)amino]butanoic acid
SMILESCC(C)C(NC(=O)c1ccc(-c2ccccc2)[nH]1)C(=O)O
InChIInChI=1S/C16H18N2O3/c1-10(2)14(16(20)21)18-15(19)13-9-8-12(17-13)11-6-4-3-5-7-11/h3-10,14,17H,1-2H3,(H,18,19)(H,20,21)
InChIKeyFZUVSGMUJOQPGT-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.52
Rot. Bonds5

About 3-methyl-2-[(5-phenyl-1H-pyrrole-2-carbonyl)amino]butanoic acid

3-methyl-2-[(5-phenyl-1H-pyrrole-2-carbonyl)amino]butanoic acid (PubChem CID 119170464) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-methyl-2-[(5-phenyl-1H-pyrrole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(5-phenyl-1H-pyrrole-2-carbonyl)amino]butanoic acid
PubChem CID119170464
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-methyl-2-[(5-phenyl-1H-pyrrole-2-carbonyl)amino]butanoic acid
SMILESCC(C)C(NC(=O)c1ccc(-c2ccccc2)[nH]1)C(=O)O
InChIInChI=1S/C16H18N2O3/c1-10(2)14(16(20)21)18-15(19)13-9-8-12(17-13)11-6-4-3-5-7-11/h3-10,14,17H,1-2H3,(H,18,19)(H,20,21)
InChIKeyFZUVSGMUJOQPGT-UHFFFAOYSA-N
XLogP2.52
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid
CID 141314135
methyl 3-methyl-2-[[5-(4-nitrophenyl)-1H-pyrrole-2-carbonyl]amino]butanoate
CID 141314134
N-(3-aminobutyl)-5-phenyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119497081
3-methyl-2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid
CID 119170236
(2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 119369536
(2S,3R)-3-hydroxy-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]butanoic acid
CID 104964742
1,2-bis(5-phenyl-1H-pyrrol-2-yl)ethane-1,2-dione;hydrate
CID 139189346
(2R)-3-methyl-2-[(3-phenyl-1,2-thiazole-5-carbonyl)amino]butanoic acid
CID 119368095
(2S)-3-methyl-2-[(3-phenyl-1,2-oxazole-5-carbonyl)amino]butanoic acid
CID 61137160
(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
(2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 28741107
(2S,3S)-3-methyl-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoic acid
CID 119194391

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(5-phenyl-1H-pyrrole-2-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(5-phenyl-1H-pyrrole-2-carbonyl)amino]butanoic acid (CID 119170464) is 3-methyl-2-[(5-phenyl-1H-pyrrole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(5-phenyl-1H-pyrrole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(5-phenyl-1H-pyrrole-2-carbonyl)amino]butanoic acid is CC(C)C(NC(=O)c1ccc(-c2ccccc2)[nH]1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(5-phenyl-1H-pyrrole-2-carbonyl)amino]butanoic acid?
The InChIKey is FZUVSGMUJOQPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10(2)14(16(20)21)18-15(19)13-9-8-12(17-13)11-6-4-3-5-7-11/h3-10,14,17H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-methyl-2-[(5-phenyl-1H-pyrrole-2-carbonyl)amino]butanoic acid?
3-methyl-2-[(5-phenyl-1H-pyrrole-2-carbonyl)amino]butanoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(5-phenyl-1H-pyrrole-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119170464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).