(2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid

C16H18N2O3 — CID 79009327

IUPAC(2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)c1cccc(-n2cccc2)c1)C(=O)O
InChIInChI=1S/C16H18N2O3/c1-11(2)14(16(20)21)17-15(19)12-6-5-7-13(10-12)18-8-3-4-9-18/h3-11,14H,1-2H3,(H,17,19)(H,20,21)/t14-/m1/s1
InChIKeyICFWFIZIFNKNRS-CQSZACIVSA-N
MW286.33 g/mol
LogP2.32
Rot. Bonds5

About (2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid

(2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid (PubChem CID 79009327) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid
PubChem CID79009327
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)c1cccc(-n2cccc2)c1)C(=O)O
InChIInChI=1S/C16H18N2O3/c1-11(2)14(16(20)21)17-15(19)12-6-5-7-13(10-12)18-8-3-4-9-18/h3-11,14H,1-2H3,(H,17,19)(H,20,21)/t14-/m1/s1
InChIKeyICFWFIZIFNKNRS-CQSZACIVSA-N
XLogP2.32
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid
CID 119212163
(2R)-2-[(3-pyrrol-1-ylbenzoyl)amino]propanoic acid
CID 54991443
2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 60859011
(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid
CID 28831811
(2S)-4-hydroxy-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid
CID 107822185
(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylbenzoyl)amino]acetyl]amino]pentanoic acid
CID 120694912
(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 40571808
3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid
CID 119169850
3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid
CID 84557031
N-[(2S)-1-(furan-2-yl)propan-2-yl]-3-pyrrol-1-ylbenzamide
CID 97020373
(2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid
CID 61136776
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-pyrrol-1-ylbenzamide
CID 98785559

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid (CID 79009327) is (2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid is CC(C)[C@@H](NC(=O)c1cccc(-n2cccc2)c1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid?
The InChIKey is ICFWFIZIFNKNRS-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11(2)14(16(20)21)17-15(19)12-6-5-7-13(10-12)18-8-3-4-9-18/h3-11,14H,1-2H3,(H,17,19)(H,20,21)/t14-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid?
(2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 79009327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).