(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide

C13H19N3O4 — CID 61179493

IUPAC(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C13H19N3O4/c1-8(2)6-10(14)13(17)15-11-5-4-9(16(18)19)7-12(11)20-3/h4-5,7-8,10H,6,14H2,1-3H3,(H,15,17)/t10-/m0/s1
InChIKeyKOJDXAIONXWCBV-JTQLQIEISA-N
MW281.31 g/mol
LogP1.92
Rot. Bonds6

About (2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide

(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide (PubChem CID 61179493) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide
PubChem CID61179493
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C13H19N3O4/c1-8(2)6-10(14)13(17)15-11-5-4-9(16(18)19)7-12(11)20-3/h4-5,7-8,10H,6,14H2,1-3H3,(H,15,17)/t10-/m0/s1
InChIKeyKOJDXAIONXWCBV-JTQLQIEISA-N
XLogP1.92
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.92
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'}

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Related Compounds

2-amino-N-(2-methoxy-5-nitrophenyl)-4-methylpentanamide
CID 43426915
(2S)-2-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
CID 61178947
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 61179494
(2S)-2-amino-N-(2,4-dimethoxyphenyl)-4-methylpentanamide
CID 22691067
2-methylpropyl N-(2-methoxy-4-nitrophenyl)carbamate
CID 18877565
2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylpentanamide
CID 43708269
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide
CID 8645964
N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782184
2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 62881537
(2R)-N-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenoxy)propanamide
CID 7816909
(2R)-2-amino-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7269396
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018796

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide (CID 61179493) is (2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of (2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide?
The InChIKey is KOJDXAIONXWCBV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8(2)6-10(14)13(17)15-11-5-4-9(16(18)19)7-12(11)20-3/h4-5,7-8,10H,6,14H2,1-3H3,(H,15,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide?
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide has a molecular weight of 281.31 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide is sourced from PubChem (CID 61179493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).