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

C12H17N3O3 — CID 61148819

IUPAC(2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide
SMILESCC(C)[C@H](N)C(=O)N(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O3/c1-8(2)11(13)12(16)14(3)9-4-6-10(7-5-9)15(17)18/h4-8,11H,13H2,1-3H3/t11-/m0/s1
InChIKeyLANUJROMHOAGSC-NSHDSACASA-N
MW251.29 g/mol
LogP1.54
Rot. Bonds4

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

(2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide (PubChem CID 61148819) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide
PubChem CID61148819
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide
SMILESCC(C)[C@H](N)C(=O)N(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O3/c1-8(2)11(13)12(16)14(3)9-4-6-10(7-5-9)15(17)18/h4-8,11H,13H2,1-3H3/t11-/m0/s1
InChIKeyLANUJROMHOAGSC-NSHDSACASA-N
XLogP1.54
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
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,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide
CID 61148730
(2S)-2-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-N-(4-nitrophenyl)butanamide
CID 122173506
(2S)-2-amino-N-methyl-4-methylsulfanyl-N-(4-nitrophenyl)butanamide
CID 61148729
1-chloroethyl N-methyl-N-(4-nitrophenyl)carbamate
CID 70215263
N-methyl-2-(4-nitrophenoxy)-N-phenylpropanamide
CID 4814884
N-methyl-N-(4-nitrophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 56684702
methyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate
CID 10880011
(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid
CID 14598190
2,2,2-trifluoroethyl N-methyl-N-(4-nitrophenyl)carbamate
CID 39871530
2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid
CID 43445668
methyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate
CID 151975198
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide?
The IUPAC name of (2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide (CID 61148819) is (2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide.
What is the SMILES notation for (2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide?
The canonical SMILES for (2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide is CC(C)[C@H](N)C(=O)N(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide?
The InChIKey is LANUJROMHOAGSC-NSHDSACASA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(2)11(13)12(16)14(3)9-4-6-10(7-5-9)15(17)18/h4-8,11H,13H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide?
(2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide has a molecular weight of 251.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide is sourced from PubChem (CID 61148819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).