(3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylbutanoate

C19H19ClN2O5 — CID 55308647

IUPAC(3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19ClN2O5/c1-12(2)17(21-18(23)14-6-8-15(20)9-7-14)19(24)27-11-13-4-3-5-16(10-13)22(25)26/h3-10,12,17H,11H2,1-2H3,(H,21,23)
InChIKeyLPKGIVWTIKROOK-UHFFFAOYSA-N
MW390.82 g/mol
LogP3.75
Rot. Bonds7

About (3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylbutanoate

(3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 55308647) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID55308647
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Name(3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19ClN2O5/c1-12(2)17(21-18(23)14-6-8-15(20)9-7-14)19(24)27-11-13-4-3-5-16(10-13)22(25)26/h3-10,12,17H,11H2,1-2H3,(H,21,23)
InChIKeyLPKGIVWTIKROOK-UHFFFAOYSA-N
XLogP3.75
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 53.75
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

(4-nitrophenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 27917791
4-chloro-N-[(2S,3S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]benzamide
CID 24539912
(3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035098
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
4-chloro-N-[3-methyl-1-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 4683808
[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2583004
methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate
CID 78993944
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
(2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309534
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927048
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate
CID 2305828
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylbutanoate (CID 55308647) is (3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylbutanoate is CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is LPKGIVWTIKROOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c1-12(2)17(21-18(23)14-6-8-15(20)9-7-14)19(24)27-11-13-4-3-5-16(10-13)22(25)26/h3-10,12,17H,11H2,1-2H3,(H,21,23).
What are the key properties of (3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylbutanoate?
(3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 390.82 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55308647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).