(4-nitrophenyl)methyl (2S)-4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate

C21H30N2O5 — CID 7316767

IUPAC(4-nitrophenyl)methyl (2S)-4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)C1CCC(C)CC1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H30N2O5/c1-14(2)12-19(22-20(24)17-8-4-15(3)5-9-17)21(25)28-13-16-6-10-18(11-7-16)23(26)27/h6-7,10-11,14-15,17,19H,4-5,8-9,12-13H2,1-3H3,(H,22,24)/t15?,17?,19-/m0/s1
InChIKeyFMZIQBWMDHISBE-KVWWFHCMSA-N
MW390.48 g/mol
LogP4.00
Rot. Bonds8

About (4-nitrophenyl)methyl (2S)-4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate

(4-nitrophenyl)methyl (2S)-4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate (PubChem CID 7316767) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S)-4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S)-4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate
PubChem CID7316767
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name(4-nitrophenyl)methyl (2S)-4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)C1CCC(C)CC1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H30N2O5/c1-14(2)12-19(22-20(24)17-8-4-15(3)5-9-17)21(25)28-13-16-6-10-18(11-7-16)23(26)27/h6-7,10-11,14-15,17,19H,4-5,8-9,12-13H2,1-3H3,(H,22,24)/t15?,17?,19-/m0/s1
InChIKeyFMZIQBWMDHISBE-KVWWFHCMSA-N
XLogP4.00
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.00
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

methyl 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate
CID 79005645
(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 163717216
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
N-[(2S)-4-methyl-1-[(4-methylcyclohexyl)amino]-1-oxopentan-2-yl]cyclohexanecarboxamide
CID 40516545
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate
CID 70069192
benzyl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171356618
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S)-4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate?
The IUPAC name of (4-nitrophenyl)methyl (2S)-4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate (CID 7316767) is (4-nitrophenyl)methyl (2S)-4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S)-4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate?
The canonical SMILES for (4-nitrophenyl)methyl (2S)-4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate is CC(C)C[C@H](NC(=O)C1CCC(C)CC1)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S)-4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate?
The InChIKey is FMZIQBWMDHISBE-KVWWFHCMSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-14(2)12-19(22-20(24)17-8-4-15(3)5-9-17)21(25)28-13-16-6-10-18(11-7-16)23(26)27/h6-7,10-11,14-15,17,19H,4-5,8-9,12-13H2,1-3H3,(H,22,24)/t15?,17?,19-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S)-4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate?
(4-nitrophenyl)methyl (2S)-4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate has a molecular weight of 390.48 g/mol, XLogP of 4.00, 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)-4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate is sourced from PubChem (CID 7316767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).