(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid

C16H15N3O5 — CID 946506

IUPAC(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Nc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O5/c20-15(21)10-14(11-5-4-8-13(9-11)19(23)24)18-16(22)17-12-6-2-1-3-7-12/h1-9,14H,10H2,(H,20,21)(H2,17,18,22)/t14-/m0/s1
InChIKeyXWYPPEXCJAXJDZ-AWEZNQCLSA-N
MW329.31 g/mol
LogP2.93
Rot. Bonds6

About (3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid

(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid (PubChem CID 946506) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is (3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid
PubChem CID946506
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Nc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O5/c20-15(21)10-14(11-5-4-8-13(9-11)19(23)24)18-16(22)17-12-6-2-1-3-7-12/h1-9,14H,10H2,(H,20,21)(H2,17,18,22)/t14-/m0/s1
InChIKeyXWYPPEXCJAXJDZ-AWEZNQCLSA-N
XLogP2.93
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6925532
(3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 166000765
(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 1271486
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
(3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
CID 7300595
N-[2-nitro-1-(3-nitrophenyl)ethyl]aniline
CID 101428358
1-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-nitrophenyl)urea
CID 97001130
1-[2-(dimethylamino)-1-phenylethyl]-3-(4-nitrophenyl)urea
CID 86910236
1-[furan-2-yl(phenyl)methyl]-3-(3-nitrophenyl)urea
CID 51244043
4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 61244044
[2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132987
3-amino-N-[1-(3-nitrophenyl)propyl]-3-phenylpropanamide;hydrochloride
CID 119952385

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid?
The IUPAC name of (3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid (CID 946506) is (3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid.
What is the SMILES notation for (3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid?
The canonical SMILES for (3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid is O=C(O)C[C@H](NC(=O)Nc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid?
The InChIKey is XWYPPEXCJAXJDZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15N3O5/c20-15(21)10-14(11-5-4-8-13(9-11)19(23)24)18-16(22)17-12-6-2-1-3-7-12/h1-9,14H,10H2,(H,20,21)(H2,17,18,22)/t14-/m0/s1.
What are the key properties of (3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid?
(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid has a molecular weight of 329.31 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid is sourced from PubChem (CID 946506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).