(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2-nitrophenyl)quinolin-6-yl]propanoic acid

C26H20ClN3O5 — CID 11431805

IUPAC(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2-nitrophenyl)quinolin-6-yl]propanoic acid
SMILESCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc2nc(-c3ccccc3[N+](=O)[O-])ccc2c1)C(=O)O
InChIInChI=1S/C26H20ClN3O5/c1-15-5-4-7-19(27)24(15)25(31)29-22(26(32)33)14-16-9-11-20-17(13-16)10-12-21(28-20)18-6-2-3-8-23(18)30(34)35/h2-13,22H,14H2,1H3,(H,29,31)(H,32,33)/t22-/m0/s1
InChIKeyAVKQDSWLIOEMOT-QFIPXVFZSA-N
MW489.92 g/mol
LogP5.20
Rot. Bonds7

About (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2-nitrophenyl)quinolin-6-yl]propanoic acid

(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2-nitrophenyl)quinolin-6-yl]propanoic acid (PubChem CID 11431805) has the molecular formula C26H20ClN3O5 and a molecular weight of 489.92 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2-nitrophenyl)quinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2-nitrophenyl)quinolin-6-yl]propanoic acid
PubChem CID11431805
Molecular FormulaC26H20ClN3O5
Molecular Weight489.92 g/mol
Exact Mass489.11
IUPAC Name(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2-nitrophenyl)quinolin-6-yl]propanoic acid
SMILESCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc2nc(-c3ccccc3[N+](=O)[O-])ccc2c1)C(=O)O
InChIInChI=1S/C26H20ClN3O5/c1-15-5-4-7-19(27)24(15)25(31)29-22(26(32)33)14-16-9-11-20-17(13-16)10-12-21(28-20)18-6-2-3-8-23(18)30(34)35/h2-13,22H,14H2,1H3,(H,29,31)(H,32,33)/t22-/m0/s1
InChIKeyAVKQDSWLIOEMOT-QFIPXVFZSA-N
XLogP5.20
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.92
LogP ≤ 55.20
H-Bond Donors ≤ 52
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

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;sulfane
CID 161039986
2-[(2,6-dimethoxybenzoyl)amino]-3-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]propanoic acid
CID 68593409
(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 139981275
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid
CID 63658185
(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-piperidin-1-ylbenzoyl)amino]propanoic acid
CID 69118704
tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate
CID 68593670
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid
CID 54277081
methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate
CID 11999284
3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylbutanoic acid
CID 69130947
2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid
CID 69119086

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2-nitrophenyl)quinolin-6-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2-nitrophenyl)quinolin-6-yl]propanoic acid (CID 11431805) is (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2-nitrophenyl)quinolin-6-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2-nitrophenyl)quinolin-6-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2-nitrophenyl)quinolin-6-yl]propanoic acid is Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc2nc(-c3ccccc3[N+](=O)[O-])ccc2c1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2-nitrophenyl)quinolin-6-yl]propanoic acid?
The InChIKey is AVKQDSWLIOEMOT-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H20ClN3O5/c1-15-5-4-7-19(27)24(15)25(31)29-22(26(32)33)14-16-9-11-20-17(13-16)10-12-21(28-20)18-6-2-3-8-23(18)30(34)35/h2-13,22H,14H2,1H3,(H,29,31)(H,32,33)/t22-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2-nitrophenyl)quinolin-6-yl]propanoic acid?
(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2-nitrophenyl)quinolin-6-yl]propanoic acid has a molecular weight of 489.92 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2-nitrophenyl)quinolin-6-yl]propanoic acid is sourced from PubChem (CID 11431805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).