benzyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-phenylpropanoate

C24H21N3O3 — CID 91411515

IUPACbenzyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C24H21N3O3/c28-23(19-11-12-20-21(14-19)26-16-25-20)27-22(13-17-7-3-1-4-8-17)24(29)30-15-18-9-5-2-6-10-18/h1-12,14,16,22H,13,15H2,(H,25,26)(H,27,28)/t22-/m0/s1
InChIKeyHMXXLOCINJFCHS-QFIPXVFZSA-N
MW399.45 g/mol
LogP3.65
Rot. Bonds7

About benzyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-phenylpropanoate

benzyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-phenylpropanoate (PubChem CID 91411515) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is benzyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-phenylpropanoate
PubChem CID91411515
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Namebenzyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C24H21N3O3/c28-23(19-11-12-20-21(14-19)26-16-25-20)27-22(13-17-7-3-1-4-8-17)24(29)30-15-18-9-5-2-6-10-18/h1-12,14,16,22H,13,15H2,(H,25,26)(H,27,28)/t22-/m0/s1
InChIKeyHMXXLOCINJFCHS-QFIPXVFZSA-N
XLogP3.65
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-phenylpropan-2-yl)-3H-benzimidazole-5-carboxamide
CID 63012845
methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 2451124
dibenzyl (2S)-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)butanedioate
CID 141343973
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
2-(3H-benzimidazole-5-carbonylamino)oxyacetic acid
CID 63913822
N-(2-methylsulfinyl-1-phenylethyl)-3H-benzimidazole-5-carboxamide
CID 71980141
2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid
CID 24703750
N-(2-methoxyethoxy)-3H-benzimidazole-5-carboxamide
CID 79679920
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(3S)-3-[(3,4-dimethoxybenzoyl)amino]-4-oxo-4-phenylmethoxybutanoic acid;hydrochloride
CID 175958288
benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
CID 73319763
2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid
CID 24700991

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-phenylpropanoate (CID 91411515) is benzyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-phenylpropanoate is O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1ccc2nc[nH]c2c1.
What is the InChIKey of benzyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-phenylpropanoate?
The InChIKey is HMXXLOCINJFCHS-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21N3O3/c28-23(19-11-12-20-21(14-19)26-16-25-20)27-22(13-17-7-3-1-4-8-17)24(29)30-15-18-9-5-2-6-10-18/h1-12,14,16,22H,13,15H2,(H,25,26)(H,27,28)/t22-/m0/s1.
What are the key properties of benzyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-phenylpropanoate?
benzyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-phenylpropanoate has a molecular weight of 399.45 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 91411515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).