methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate

C14H18N2O5 — CID 27895848

IUPACmethyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])c(C)c1)C(C)C
InChIInChI=1S/C14H18N2O5/c1-8(2)12(14(18)21-4)15-13(17)10-5-6-11(16(19)20)9(3)7-10/h5-8,12H,1-4H3,(H,15,17)/t12-/m0/s1
InChIKeyOYSUTRIXNDHRLE-LBPRGKRZSA-N
MW294.31 g/mol
LogP1.83
Rot. Bonds5

About methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate

methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate (PubChem CID 27895848) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate
PubChem CID27895848
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namemethyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])c(C)c1)C(C)C
InChIInChI=1S/C14H18N2O5/c1-8(2)12(14(18)21-4)15-13(17)10-5-6-11(16(19)20)9(3)7-10/h5-8,12H,1-4H3,(H,15,17)/t12-/m0/s1
InChIKeyOYSUTRIXNDHRLE-LBPRGKRZSA-N
XLogP1.83
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.83
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 (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 40818518
methyl 3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
CID 43405679
methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
CID 67549024
methyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate
CID 113256400
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate
CID 2305828
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 94048963
methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate
CID 61142860
3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
CID 873806
N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 65193829
N-heptan-2-yl-3-methyl-4-nitrobenzamide
CID 3452244
3-methyl-4-nitro-N-octan-2-ylbenzamide
CID 43020760
N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide
CID 106156275

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate (CID 27895848) is methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate is COC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])c(C)c1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate?
The InChIKey is OYSUTRIXNDHRLE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-8(2)12(14(18)21-4)15-13(17)10-5-6-11(16(19)20)9(3)7-10/h5-8,12H,1-4H3,(H,15,17)/t12-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate?
methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate has a molecular weight of 294.31 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate is sourced from PubChem (CID 27895848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).