(2S)-2-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide

C13H19N3O3 — CID 61178947

IUPAC(2S)-2-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C13H19N3O3/c1-8(2)6-11(14)13(17)15-12-5-4-10(16(18)19)7-9(12)3/h4-5,7-8,11H,6,14H2,1-3H3,(H,15,17)/t11-/m0/s1
InChIKeyZMTKZQUGDWOERM-NSHDSACASA-N
MW265.31 g/mol
LogP2.22
Rot. Bonds5

About (2S)-2-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide

(2S)-2-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide (PubChem CID 61178947) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
PubChem CID61178947
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(2S)-2-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C13H19N3O3/c1-8(2)6-11(14)13(17)15-12-5-4-10(16(18)19)7-9(12)3/h4-5,7-8,11H,6,14H2,1-3H3,(H,15,17)/t11-/m0/s1
InChIKeyZMTKZQUGDWOERM-NSHDSACASA-N
XLogP2.22
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide
CID 61179493
(2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide
CID 79011732
2-amino-N-(2-methoxy-5-nitrophenyl)-4-methylpentanamide
CID 43426915
(2R)-2-amino-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7269396
3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 62726618
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide
CID 62099461
1-(2-methyl-4-nitrophenyl)-3-propan-2-ylurea
CID 113222207
(2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide
CID 104903546
(2S)-2-amino-4-methyl-N-(2-methylphenyl)pentanamide
CID 22691032
2-(2-methyl-4-nitroanilino)-N-(2-methylpropyl)propanamide
CID 115573864
5-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
CID 82011572
2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylpentanamide
CID 43708269

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide?
The IUPAC name of (2S)-2-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide (CID 61178947) is (2S)-2-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide?
The canonical SMILES for (2S)-2-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of (2S)-2-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide?
The InChIKey is ZMTKZQUGDWOERM-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O3/c1-8(2)6-11(14)13(17)15-12-5-4-10(16(18)19)7-9(12)3/h4-5,7-8,11H,6,14H2,1-3H3,(H,15,17)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide?
(2S)-2-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide has a molecular weight of 265.31 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide is sourced from PubChem (CID 61178947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).