(2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide

C13H16N4O3 — CID 61174424

IUPAC(2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H16N4O3/c1-3-8(2)12(15)13(18)16-11-5-4-10(17(19)20)6-9(11)7-14/h4-6,8,12H,3,15H2,1-2H3,(H,16,18)/t8?,12-/m0/s1
InChIKeyWQFJPFAPIYVYIB-MYIOLCAUSA-N
MW276.30 g/mol
LogP1.78
Rot. Bonds5

About (2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide

(2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide (PubChem CID 61174424) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide
PubChem CID61174424
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name(2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H16N4O3/c1-3-8(2)12(15)13(18)16-11-5-4-10(17(19)20)6-9(11)7-14/h4-6,8,12H,3,15H2,1-2H3,(H,16,18)/t8?,12-/m0/s1
InChIKeyWQFJPFAPIYVYIB-MYIOLCAUSA-N
XLogP1.78
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.78
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

(2S,3S)-2-amino-N-(2-hydroxy-4-nitrophenyl)-3-methylpentanamide
CID 107744120
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide
CID 107144173
(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
CID 61172453
(2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide
CID 61155628
4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide
CID 81075952
2-amino-N-(4-bromo-2-nitrophenyl)-3-methylpentanamide
CID 43711584
(2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide
CID 61179992
(2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide
CID 107808073
(2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide
CID 79011732
2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile
CID 64539801
(2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide
CID 62105604
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 61179494

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide (CID 61174424) is (2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide is CCC(C)[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of (2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide?
The InChIKey is WQFJPFAPIYVYIB-MYIOLCAUSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-8(2)12(15)13(18)16-11-5-4-10(17(19)20)6-9(11)7-14/h4-6,8,12H,3,15H2,1-2H3,(H,16,18)/t8?,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide?
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide has a molecular weight of 276.30 g/mol, XLogP of 1.78, 5 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-cyano-4-nitrophenyl)-3-methylpentanamide is sourced from PubChem (CID 61174424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).