[(1R)-1-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-2-phenylethyl] acetate

C26H25N3O6 — CID 44572494

IUPAC[(1R)-1-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-2-phenylethyl] acetate
SMILESCC(=O)O[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C26H25N3O6/c1-18(30)35-24(17-19-8-4-2-5-9-19)28-26(32)23(27-25(31)21-10-6-3-7-11-21)16-20-12-14-22(15-13-20)29(33)34/h2-15,23-24H,16-17H2,1H3,(H,27,31)(H,28,32)/t23-,24+/m0/s1
InChIKeyNQEBJVFBIDGBIE-BJKOFHAPSA-N
MW475.50 g/mol
LogP3.18
Rot. Bonds10

About [(1R)-1-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-2-phenylethyl] acetate

[(1R)-1-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-2-phenylethyl] acetate (PubChem CID 44572494) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-2-phenylethyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-2-phenylethyl] acetate
PubChem CID44572494
Molecular FormulaC26H25N3O6
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC Name[(1R)-1-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-2-phenylethyl] acetate
SMILESCC(=O)O[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C26H25N3O6/c1-18(30)35-24(17-19-8-4-2-5-9-19)28-26(32)23(27-25(31)21-10-6-3-7-11-21)16-20-12-14-22(15-13-20)29(33)34/h2-15,23-24H,16-17H2,1H3,(H,27,31)(H,28,32)/t23-,24+/m0/s1
InChIKeyNQEBJVFBIDGBIE-BJKOFHAPSA-N
XLogP3.18
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
(4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 100958295
N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide
CID 85367009
N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide
CID 101047254
N-[(2R)-1-oxo-1-(pentan-3-ylamino)-3-phenylpropan-2-yl]benzamide
CID 9120177
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
[(2S,4S)-4-benzyl-5-(hydroxyamino)-2-[(4-nitrobenzoyl)amino]-5-oxopentyl] acetate
CID 20590829
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]propanoate
CID 2282453
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide
CID 11406430

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-2-phenylethyl] acetate?
The IUPAC name of [(1R)-1-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-2-phenylethyl] acetate (CID 44572494) is [(1R)-1-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-2-phenylethyl] acetate.
What is the SMILES notation for [(1R)-1-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-2-phenylethyl] acetate?
The canonical SMILES for [(1R)-1-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-2-phenylethyl] acetate is CC(=O)O[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1.
What is the InChIKey of [(1R)-1-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-2-phenylethyl] acetate?
The InChIKey is NQEBJVFBIDGBIE-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H25N3O6/c1-18(30)35-24(17-19-8-4-2-5-9-19)28-26(32)23(27-25(31)21-10-6-3-7-11-21)16-20-12-14-22(15-13-20)29(33)34/h2-15,23-24H,16-17H2,1H3,(H,27,31)(H,28,32)/t23-,24+/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-2-phenylethyl] acetate?
[(1R)-1-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-2-phenylethyl] acetate has a molecular weight of 475.50 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-2-phenylethyl] acetate is sourced from PubChem (CID 44572494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).