(2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide

C13H19N3O2 — CID 79024532

IUPAC(2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide
SMILESCC[C@H](N)C(=O)Nc1ccc(C)c(NC(C)=O)c1
InChIInChI=1S/C13H19N3O2/c1-4-11(14)13(18)16-10-6-5-8(2)12(7-10)15-9(3)17/h5-7,11H,4,14H2,1-3H3,(H,15,17)(H,16,18)/t11-/m0/s1
InChIKeyWBCBDDPJZHIWCY-NSHDSACASA-N
MW249.31 g/mol
LogP1.63
Rot. Bonds4

About (2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide

(2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide (PubChem CID 79024532) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide.

Molecular Properties

Compound Name(2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide
PubChem CID79024532
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name(2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide
SMILESCC[C@H](N)C(=O)Nc1ccc(C)c(NC(C)=O)c1
InChIInChI=1S/C13H19N3O2/c1-4-11(14)13(18)16-10-6-5-8(2)12(7-10)15-9(3)17/h5-7,11H,4,14H2,1-3H3,(H,15,17)(H,16,18)/t11-/m0/s1
InChIKeyWBCBDDPJZHIWCY-NSHDSACASA-N
XLogP1.63
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetamido-3-methylphenyl)-2-aminobutanamide
CID 43698853
(2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide
CID 79025428
(2S)-N-(3-acetamido-4-methylphenyl)-2-amino-3-methylpentanamide
CID 61174777
N-(3-acetamido-4-methylphenyl)-2-bromobutanamide
CID 55125591
2-amino-N-(3-iodo-4-methylphenyl)butanamide
CID 43707975
5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
CID 79023087
(2S)-N-(3-acetamido-4-methylphenyl)-2-amino-3,3-dimethylbutanamide
CID 61178466
(2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide
CID 61154615
N-[5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-methylphenyl]-2-methylpropanamide
CID 131943184
(2S)-2-amino-N-(5-fluoro-2-methylphenyl)butanamide
CID 79025044
4-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
CID 79023128
2-amino-N-(4-methyl-3-nitrophenyl)butanamide
CID 43649478

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide?
The IUPAC name of (2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide (CID 79024532) is (2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide.
What is the SMILES notation for (2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide?
The canonical SMILES for (2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide is CC[C@H](N)C(=O)Nc1ccc(C)c(NC(C)=O)c1.
What is the InChIKey of (2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide?
The InChIKey is WBCBDDPJZHIWCY-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O2/c1-4-11(14)13(18)16-10-6-5-8(2)12(7-10)15-9(3)17/h5-7,11H,4,14H2,1-3H3,(H,15,17)(H,16,18)/t11-/m0/s1.
What are the key properties of (2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide?
(2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide has a molecular weight of 249.31 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide is sourced from PubChem (CID 79024532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).