(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid

C18H18N2O5 — CID 139981275

IUPAC(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid
SMILESCc1cccc(C)c1C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C18H18N2O5/c1-11-4-3-5-12(2)16(11)17(21)19-15(18(22)23)10-13-6-8-14(9-7-13)20(24)25/h3-9,15H,10H2,1-2H3,(H,19,21)(H,22,23)/t15-/m0/s1
InChIKeyMAAFZQFWCUZCTK-HNNXBMFYSA-N
MW342.35 g/mol
LogP2.64
Rot. Bonds6

About (2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid

(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid (PubChem CID 139981275) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is (2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid
PubChem CID139981275
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid
SMILESCc1cccc(C)c1C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C18H18N2O5/c1-11-4-3-5-12(2)16(11)17(21)19-15(18(22)23)10-13-6-8-14(9-7-13)20(24)25/h3-9,15H,10H2,1-2H3,(H,19,21)(H,22,23)/t15-/m0/s1
InChIKeyMAAFZQFWCUZCTK-HNNXBMFYSA-N
XLogP2.64
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
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 (2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)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

methyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 18406045
2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 175282105
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
(2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 54228721
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
methyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate
CID 12044227
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534941
(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 163717216
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid (CID 139981275) is (2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid is Cc1cccc(C)c1C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid?
The InChIKey is MAAFZQFWCUZCTK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-11-4-3-5-12(2)16(11)17(21)19-15(18(22)23)10-13-6-8-14(9-7-13)20(24)25/h3-9,15H,10H2,1-2H3,(H,19,21)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid?
(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid has a molecular weight of 342.35 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 139981275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).