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

C14H21N3O3 — CID 62099461

IUPAC(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide
SMILESCc1cc(NC(=O)[C@@H](N)CC(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H21N3O3/c1-8(2)5-11(15)14(18)16-12-6-9(3)10(4)7-13(12)17(19)20/h6-8,11H,5,15H2,1-4H3,(H,16,18)/t11-/m0/s1
InChIKeyAGBKSZPVPBLZRE-NSHDSACASA-N
MW279.34 g/mol
LogP2.52
Rot. Bonds5

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

(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide (PubChem CID 62099461) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide
PubChem CID62099461
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide
SMILESCc1cc(NC(=O)[C@@H](N)CC(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H21N3O3/c1-8(2)5-11(15)14(18)16-12-6-9(3)10(4)7-13(12)17(19)20/h6-8,11H,5,15H2,1-4H3,(H,16,18)/t11-/m0/s1
InChIKeyAGBKSZPVPBLZRE-NSHDSACASA-N
XLogP2.52
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.52
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-(4,5-dimethyl-2-nitrophenyl)hexanamide
CID 107145335
(2S)-2-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
CID 61178947
2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylpentanamide
CID 43708269
N-(4,5-dimethyl-2-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79202126
(2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide
CID 104903546
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide
CID 61179493
2-amino-N-(2-methoxy-5-nitrophenyl)-4-methylpentanamide
CID 43426915
1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea
CID 115579896
1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea
CID 113218271
N-(4,5-dimethyl-2-nitrophenyl)-2-(propan-2-ylamino)acetamide
CID 60641044
2-amino-N-(2,5-dimethyl-4-nitrophenyl)pent-4-ynamide
CID 103145436
(2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide
CID 103145485

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide (CID 62099461) is (2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide is Cc1cc(NC(=O)[C@@H](N)CC(C)C)c([N+](=O)[O-])cc1C.
What is the InChIKey of (2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide?
The InChIKey is AGBKSZPVPBLZRE-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O3/c1-8(2)5-11(15)14(18)16-12-6-9(3)10(4)7-13(12)17(19)20/h6-8,11H,5,15H2,1-4H3,(H,16,18)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide?
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide has a molecular weight of 279.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide is sourced from PubChem (CID 62099461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).