methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate

C17H16N2O5 — CID 40856388

IUPACmethyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C17H16N2O5/c1-24-16(20)11-15(12-6-3-2-4-7-12)18-17(21)13-8-5-9-14(10-13)19(22)23/h2-10,15H,11H2,1H3,(H,18,21)/t15-/m1/s1
InChIKeyVPJVWMNGZFVEAG-OAHLLOKOSA-N
MW328.32 g/mol
LogP2.63
Rot. Bonds6

About methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate

methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate (PubChem CID 40856388) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
PubChem CID40856388
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namemethyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C17H16N2O5/c1-24-16(20)11-15(12-6-3-2-4-7-12)18-17(21)13-8-5-9-14(10-13)19(22)23/h2-10,15H,11H2,1H3,(H,18,21)/t15-/m1/s1
InChIKeyVPJVWMNGZFVEAG-OAHLLOKOSA-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 (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 126009260
(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
CID 709739
ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate
CID 7310583
methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 55994151
ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625
(2,5-dihydroxypyrrol-1-yl) 3-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
CID 91397325
(3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044662
N'-(3,3-diphenylpropanoyl)-3-nitrobenzohydrazide
CID 4023612
N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-3-nitrobenzamide
CID 9148289
N-[(1R)-2-morpholin-4-yl-1-phenylethyl]-3-nitrobenzamide
CID 9148292
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate (CID 40856388) is methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate is COC(=O)C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is VPJVWMNGZFVEAG-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-24-16(20)11-15(12-6-3-2-4-7-12)18-17(21)13-8-5-9-14(10-13)19(22)23/h2-10,15H,11H2,1H3,(H,18,21)/t15-/m1/s1.
What are the key properties of methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate?
methyl (3R)-3-[(3-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 (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 40856388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).