(4-nitrophenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

C20H21ClN2O5 — CID 27917791

IUPAC(4-nitrophenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21ClN2O5/c1-3-13(2)18(22-19(24)15-6-8-16(21)9-7-15)20(25)28-12-14-4-10-17(11-5-14)23(26)27/h4-11,13,18H,3,12H2,1-2H3,(H,22,24)/t13-,18-/m0/s1
InChIKeyOFQRMCBORRQXFK-UGSOOPFHSA-N
MW404.85 g/mol
LogP4.14
Rot. Bonds8

About (4-nitrophenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

(4-nitrophenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate (PubChem CID 27917791) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
PubChem CID27917791
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name(4-nitrophenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21ClN2O5/c1-3-13(2)18(22-19(24)15-6-8-16(21)9-7-15)20(25)28-12-14-4-10-17(11-5-14)23(26)27/h4-11,13,18H,3,12H2,1-2H3,(H,22,24)/t13-,18-/m0/s1
InChIKeyOFQRMCBORRQXFK-UGSOOPFHSA-N
XLogP4.14
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.14
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-methoxyphenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 16578612
(3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylbutanoate
CID 55308647
(2-amino-2-oxoethyl) (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2455107
4-chloro-N-[(2S,3S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]benzamide
CID 24539912
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2363260
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 78765173
(1-cyanoindolizin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 42936709
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The IUPAC name of (4-nitrophenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate (CID 27917791) is (4-nitrophenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The InChIKey is OFQRMCBORRQXFK-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-3-13(2)18(22-19(24)15-6-8-16(21)9-7-15)20(25)28-12-14-4-10-17(11-5-14)23(26)27/h4-11,13,18H,3,12H2,1-2H3,(H,22,24)/t13-,18-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
(4-nitrophenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate has a molecular weight of 404.85 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate is sourced from PubChem (CID 27917791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).