(2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide

C12H17N3O3 — CID 79011732

IUPAC(2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](N)C(C)C
InChIInChI=1S/C12H17N3O3/c1-7(2)11(13)12(16)14-10-5-4-9(15(17)18)6-8(10)3/h4-7,11H,13H2,1-3H3,(H,14,16)/t11-/m1/s1
InChIKeyRAQWYCUWPWALCE-LLVKDONJSA-N
MW251.29 g/mol
LogP1.83
Rot. Bonds4

About (2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide

(2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide (PubChem CID 79011732) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide
PubChem CID79011732
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](N)C(C)C
InChIInChI=1S/C12H17N3O3/c1-7(2)11(13)12(16)14-10-5-4-9(15(17)18)6-8(10)3/h4-7,11H,13H2,1-3H3,(H,14,16)/t11-/m1/s1
InChIKeyRAQWYCUWPWALCE-LLVKDONJSA-N
XLogP1.83
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.83
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-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
CID 61178947
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 61179494
1-(2-methyl-4-nitrophenyl)-3-propan-2-ylurea
CID 113222207
3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 62726618
(2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide
CID 103145485
2-methyl-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 45097641
(2R)-N-(2-methyl-4-nitrophenyl)-2-phenoxypropanamide
CID 7453832
(2S)-N-(2-methyl-4-nitrophenyl)-2-phenoxypropanamide
CID 7453834
(2-methyl-4-nitrophenyl)thiourea
CID 3723044
5-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
CID 82011572
(2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]-3-methylbutanamide
CID 61156017
2-amino-N-[4-(dimethylamino)-2-methylphenyl]-3-methylbutanamide
CID 43700591

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide?
The IUPAC name of (2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide (CID 79011732) is (2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide.
What is the SMILES notation for (2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide?
The canonical SMILES for (2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](N)C(C)C.
What is the InChIKey of (2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide?
The InChIKey is RAQWYCUWPWALCE-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7(2)11(13)12(16)14-10-5-4-9(15(17)18)6-8(10)3/h4-7,11H,13H2,1-3H3,(H,14,16)/t11-/m1/s1.
What are the key properties of (2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide?
(2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide has a molecular weight of 251.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide is sourced from PubChem (CID 79011732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).