N-[(2S)-5-amino-4-methoxy-5-oxopentan-2-yl]-4-nitrobenzamide

C13H17N3O5 — CID 141010138

IUPACN-[(2S)-5-amino-4-methoxy-5-oxopentan-2-yl]-4-nitrobenzamide
SMILESCOC(C[C@H](C)NC(=O)c1ccc([N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C13H17N3O5/c1-8(7-11(21-2)12(14)17)15-13(18)9-3-5-10(6-4-9)16(19)20/h3-6,8,11H,7H2,1-2H3,(H2,14,17)(H,15,18)/t8-,11?/m0/s1
InChIKeyOYFCYCUBCCFNFR-YMNIQAILSA-N
MW295.30 g/mol
LogP0.60
Rot. Bonds7

About N-[(2S)-5-amino-4-methoxy-5-oxopentan-2-yl]-4-nitrobenzamide

N-[(2S)-5-amino-4-methoxy-5-oxopentan-2-yl]-4-nitrobenzamide (PubChem CID 141010138) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is N-[(2S)-5-amino-4-methoxy-5-oxopentan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-5-amino-4-methoxy-5-oxopentan-2-yl]-4-nitrobenzamide
PubChem CID141010138
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC NameN-[(2S)-5-amino-4-methoxy-5-oxopentan-2-yl]-4-nitrobenzamide
SMILESCOC(C[C@H](C)NC(=O)c1ccc([N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C13H17N3O5/c1-8(7-11(21-2)12(14)17)15-13(18)9-3-5-10(6-4-9)16(19)20/h3-6,8,11H,7H2,1-2H3,(H2,14,17)(H,15,18)/t8-,11?/m0/s1
InChIKeyOYFCYCUBCCFNFR-YMNIQAILSA-N
XLogP0.60
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.60
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'}

Analyze N-[(2S)-5-amino-4-methoxy-5-oxopentan-2-yl]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nitro-N-[(2S)-2-[(4-nitrobenzoyl)amino]propyl]benzamide
CID 7040519
propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate
CID 14150716
N-[1-[methyl-(4-nitrobenzoyl)amino]propan-2-yl]-4-nitrobenzamide
CID 19933575
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236
methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate
CID 44557871
methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate
CID 52988701
N-[1-(4-methylphenoxy)propan-2-yl]-4-nitrobenzamide
CID 132650572
4-nitrobenzohydrazide;hydrochloride
CID 172718286
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate
CID 103492630
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687
N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17201421

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-amino-4-methoxy-5-oxopentan-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(2S)-5-amino-4-methoxy-5-oxopentan-2-yl]-4-nitrobenzamide (CID 141010138) is N-[(2S)-5-amino-4-methoxy-5-oxopentan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2S)-5-amino-4-methoxy-5-oxopentan-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(2S)-5-amino-4-methoxy-5-oxopentan-2-yl]-4-nitrobenzamide is COC(C[C@H](C)NC(=O)c1ccc([N+](=O)[O-])cc1)C(N)=O.
What is the InChIKey of N-[(2S)-5-amino-4-methoxy-5-oxopentan-2-yl]-4-nitrobenzamide?
The InChIKey is OYFCYCUBCCFNFR-YMNIQAILSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8(7-11(21-2)12(14)17)15-13(18)9-3-5-10(6-4-9)16(19)20/h3-6,8,11H,7H2,1-2H3,(H2,14,17)(H,15,18)/t8-,11?/m0/s1.
What are the key properties of N-[(2S)-5-amino-4-methoxy-5-oxopentan-2-yl]-4-nitrobenzamide?
N-[(2S)-5-amino-4-methoxy-5-oxopentan-2-yl]-4-nitrobenzamide has a molecular weight of 295.30 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-amino-4-methoxy-5-oxopentan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 141010138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).