(2S)-2-benzamido-4-(1H-benzimidazol-2-yl)butanoic acid

C18H17N3O3 — CID 746051

IUPAC(2S)-2-benzamido-4-(1H-benzimidazol-2-yl)butanoic acid
SMILESO=C(N[C@@H](CCc1nc2ccccc2[nH]1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H17N3O3/c22-17(12-6-2-1-3-7-12)21-15(18(23)24)10-11-16-19-13-8-4-5-9-14(13)20-16/h1-9,15H,10-11H2,(H,19,20)(H,21,22)(H,23,24)/t15-/m0/s1
InChIKeyXBZZZJHUNILSRI-HNNXBMFYSA-N
MW323.35 g/mol
LogP2.38
Rot. Bonds6

About (2S)-2-benzamido-4-(1H-benzimidazol-2-yl)butanoic acid

(2S)-2-benzamido-4-(1H-benzimidazol-2-yl)butanoic acid (PubChem CID 746051) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S)-2-benzamido-4-(1H-benzimidazol-2-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-4-(1H-benzimidazol-2-yl)butanoic acid
PubChem CID746051
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(2S)-2-benzamido-4-(1H-benzimidazol-2-yl)butanoic acid
SMILESO=C(N[C@@H](CCc1nc2ccccc2[nH]1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H17N3O3/c22-17(12-6-2-1-3-7-12)21-15(18(23)24)10-11-16-19-13-8-4-5-9-14(13)20-16/h1-9,15H,10-11H2,(H,19,20)(H,21,22)(H,23,24)/t15-/m0/s1
InChIKeyXBZZZJHUNILSRI-HNNXBMFYSA-N
XLogP2.38
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
N-[1-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-1-oxopropan-2-yl]benzamide
CID 86859963
N-[1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 3639132
N-[(2R)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 25405917
N-[1-[3-(1H-benzimidazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide
CID 55461044
N-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutyl]benzamide
CID 32757779
[(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium
CID 6923317
(2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 61136264
2-(1H-benzimidazol-2-yl)ethyl-trihydroxyphosphanium
CID 70879958
4-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]benzamide
CID 110462612
2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid
CID 43353591
N'-[3-(1H-benzimidazol-2-yl)propanoyl]-4-chlorobenzohydrazide
CID 27449168

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-4-(1H-benzimidazol-2-yl)butanoic acid?
The IUPAC name of (2S)-2-benzamido-4-(1H-benzimidazol-2-yl)butanoic acid (CID 746051) is (2S)-2-benzamido-4-(1H-benzimidazol-2-yl)butanoic acid.
What is the SMILES notation for (2S)-2-benzamido-4-(1H-benzimidazol-2-yl)butanoic acid?
The canonical SMILES for (2S)-2-benzamido-4-(1H-benzimidazol-2-yl)butanoic acid is O=C(N[C@@H](CCc1nc2ccccc2[nH]1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-benzamido-4-(1H-benzimidazol-2-yl)butanoic acid?
The InChIKey is XBZZZJHUNILSRI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-17(12-6-2-1-3-7-12)21-15(18(23)24)10-11-16-19-13-8-4-5-9-14(13)20-16/h1-9,15H,10-11H2,(H,19,20)(H,21,22)(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-benzamido-4-(1H-benzimidazol-2-yl)butanoic acid?
(2S)-2-benzamido-4-(1H-benzimidazol-2-yl)butanoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-4-(1H-benzimidazol-2-yl)butanoic acid is sourced from PubChem (CID 746051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).