(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoic acid

C19H20N2O5 — CID 18663486

IUPAC(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoic acid
SMILESCc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)O)c1
InChIInChI=1S/C19H20N2O5/c1-12-8-13(2)10-15(9-12)18(22)20(3)17(19(23)24)11-14-4-6-16(7-5-14)21(25)26/h4-10,17H,11H2,1-3H3,(H,23,24)/t17-/m0/s1
InChIKeyKNDQCXPCMHSBIB-KRWDZBQOSA-N
MW356.38 g/mol
LogP2.98
Rot. Bonds6

About (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoic acid

(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoic acid (PubChem CID 18663486) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoic acid
PubChem CID18663486
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoic acid
SMILESCc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)O)c1
InChIInChI=1S/C19H20N2O5/c1-12-8-13(2)10-15(9-12)18(22)20(3)17(19(23)24)11-14-4-6-16(7-5-14)21(25)26/h4-10,17H,11H2,1-3H3,(H,23,24)/t17-/m0/s1
InChIKeyKNDQCXPCMHSBIB-KRWDZBQOSA-N
XLogP2.98
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
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'}

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Related Compounds

(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid
CID 18663513
(2S)-3-(4-cyanophenyl)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid
CID 18663508
(2S)-3-[4-(2-cyanoacetyl)phenyl]-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid
CID 18663503
2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one
CID 12727858
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-phenylacetic acid
CID 54255090
(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid
CID 18663538
2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid
CID 70254208
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 25232734
N-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide
CID 113227352
N-ethyl-4-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 101069481

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoic acid (CID 18663486) is (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoic acid is Cc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoic acid?
The InChIKey is KNDQCXPCMHSBIB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-12-8-13(2)10-15(9-12)18(22)20(3)17(19(23)24)11-14-4-6-16(7-5-14)21(25)26/h4-10,17H,11H2,1-3H3,(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoic acid?
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoic acid has a molecular weight of 356.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 18663486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).