methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate

C17H16N2O5 — CID 91556089

IUPACmethyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H16N2O5/c1-24-16(20)11-15(12-5-3-2-4-6-12)18-17(21)13-7-9-14(10-8-13)19(22)23/h2-10,15H,11H2,1H3,(H,18,21)/t15-/m0/s1
InChIKeyRLAFKBDZDHZUHT-HNNXBMFYSA-N
MW328.32 g/mol
LogP2.63
Rot. Bonds6

About methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate

methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate (PubChem CID 91556089) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
PubChem CID91556089
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namemethyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H16N2O5/c1-24-16(20)11-15(12-5-3-2-4-6-12)18-17(21)13-7-9-14(10-8-13)19(22)23/h2-10,15H,11H2,1H3,(H,18,21)/t15-/m0/s1
InChIKeyRLAFKBDZDHZUHT-HNNXBMFYSA-N
XLogP2.63
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide
CID 46933545
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
CID 46637564
dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium
CID 8936075
methyl 3-(4-acetylphenyl)-3-benzamidopropanoate
CID 18797721
methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 55994151
(2,5-dihydroxypyrrol-1-yl) 3-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
CID 91397325
[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 126009260
N-benzhydryl-4-nitrobenzamide
CID 676068
methyl 3-phenyl-3-[[4-(propan-2-yloxymethyl)benzoyl]amino]propanoate
CID 47013808
(4-nitrophenyl) 3-acetamido-3-phenylpropanoate
CID 14826599

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate (CID 91556089) is methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate is COC(=O)C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is RLAFKBDZDHZUHT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-24-16(20)11-15(12-5-3-2-4-6-12)18-17(21)13-7-9-14(10-8-13)19(22)23/h2-10,15H,11H2,1H3,(H,18,21)/t15-/m0/s1.
What are the key properties of methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate?
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 328.32 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 91556089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).