(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide

C12H17N3O4 — CID 61179494

IUPAC(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C12H17N3O4/c1-7(2)11(13)12(16)14-9-5-4-8(15(17)18)6-10(9)19-3/h4-7,11H,13H2,1-3H3,(H,14,16)/t11-/m0/s1
InChIKeyHRPFGZMKUXHTNG-NSHDSACASA-N
MW267.29 g/mol
LogP1.53
Rot. Bonds5

About (2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide

(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide (PubChem CID 61179494) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
PubChem CID61179494
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C12H17N3O4/c1-7(2)11(13)12(16)14-9-5-4-8(15(17)18)6-10(9)19-3/h4-7,11H,13H2,1-3H3,(H,14,16)/t11-/m0/s1
InChIKeyHRPFGZMKUXHTNG-NSHDSACASA-N
XLogP1.53
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.53
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)-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-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-N-(4-fluoro-2-methoxyphenyl)-3-methylbutanamide
CID 79013529
(2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid
CID 62881546
2-methylpropyl N-(2-methoxy-4-nitrophenyl)carbamate
CID 18877565
2-(3,5-dimethylphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 53266234
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018796
1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338
1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea
CID 108886341

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide (CID 61179494) is (2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide?
The InChIKey is HRPFGZMKUXHTNG-NSHDSACASA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7(2)11(13)12(16)14-9-5-4-8(15(17)18)6-10(9)19-3/h4-7,11H,13H2,1-3H3,(H,14,16)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide?
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide has a molecular weight of 267.29 g/mol, XLogP of 1.53, 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-methoxy-4-nitrophenyl)-3-methylbutanamide is sourced from PubChem (CID 61179494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).