(2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide

C13H19N3O3 — CID 103145485

IUPAC(2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide
SMILESCc1cc([N+](=O)[O-])c(C)cc1NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C13H19N3O3/c1-7(2)12(14)13(17)15-10-5-9(4)11(16(18)19)6-8(10)3/h5-7,12H,14H2,1-4H3,(H,15,17)/t12-/m0/s1
InChIKeyZYAMKZXHEWQUMW-LBPRGKRZSA-N
MW265.31 g/mol
LogP2.13
Rot. Bonds4

About (2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide

(2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide (PubChem CID 103145485) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide
PubChem CID103145485
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide
SMILESCc1cc([N+](=O)[O-])c(C)cc1NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C13H19N3O3/c1-7(2)12(14)13(17)15-10-5-9(4)11(16(18)19)6-8(10)3/h5-7,12H,14H2,1-4H3,(H,15,17)/t12-/m0/s1
InChIKeyZYAMKZXHEWQUMW-LBPRGKRZSA-N
XLogP2.13
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.13
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

3-chloro-N-(2,5-dimethyl-4-nitrophenyl)-2-methylpropanamide
CID 103145250
(2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide
CID 79011732
2-amino-N-(2,5-dimethyl-4-nitrophenyl)pent-4-ynamide
CID 103145436
(2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid
CID 103145571
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide
CID 61179807
4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103499176
3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide
CID 113449732
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide
CID 62099461
(2S)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)hexanamide
CID 107146529
N-(2,5-dimethyl-4-nitrophenyl)prop-2-enamide
CID 70500560
(2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide
CID 104909036
4-amino-N-(2,5-dimethyl-4-nitrophenyl)benzamide
CID 103145399

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide (CID 103145485) is (2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide is Cc1cc([N+](=O)[O-])c(C)cc1NC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide?
The InChIKey is ZYAMKZXHEWQUMW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-7(2)12(14)13(17)15-10-5-9(4)11(16(18)19)6-8(10)3/h5-7,12H,14H2,1-4H3,(H,15,17)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide?
(2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide has a molecular weight of 265.31 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide is sourced from PubChem (CID 103145485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).