3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid

C14H20N2O3 — CID 79023548

IUPAC3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid
SMILESCC[C@H](N)C(=O)N(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C14H20N2O3/c1-3-11(15)14(19)16(9-8-13(17)18)12-7-5-4-6-10(12)2/h4-7,11H,3,8-9,15H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyZYSYGXIMTVKSHA-NSHDSACASA-N
MW264.32 g/mol
LogP1.54
Rot. Bonds6

About 3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid

3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid (PubChem CID 79023548) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid
PubChem CID79023548
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid
SMILESCC[C@H](N)C(=O)N(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C14H20N2O3/c1-3-11(15)14(19)16(9-8-13(17)18)12-7-5-4-6-10(12)2/h4-7,11H,3,8-9,15H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyZYSYGXIMTVKSHA-NSHDSACASA-N
XLogP1.54
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(N-(2,4-diamino-4-oxobutanoyl)-2-methylanilino)propanoic acid
CID 61162424
3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid
CID 28764123
3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid
CID 79023442
3-[2-methyl-N-[2-(methylamino)propanoyl]anilino]propanoic acid
CID 55096511
3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid
CID 80543975
3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid
CID 61188137
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035
4-(N-[(2S)-2-aminobutanoyl]anilino)butanoic acid
CID 79022828
3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid
CID 104553144
3-(2-methyl-N-pentan-3-ylanilino)propanoic acid
CID 65059233
(2S)-2-amino-N-ethyl-N-(2-methylphenyl)-3-phenylpropanamide
CID 61148945
3-(N-heptanoyl-2-methylanilino)propanoic acid
CID 60832644

Frequently Asked Questions

What is the IUPAC name of 3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid?
The IUPAC name of 3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid (CID 79023548) is 3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid is CC[C@H](N)C(=O)N(CCC(=O)O)c1ccccc1C.
What is the InChIKey of 3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid?
The InChIKey is ZYSYGXIMTVKSHA-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-11(15)14(19)16(9-8-13(17)18)12-7-5-4-6-10(12)2/h4-7,11H,3,8-9,15H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of 3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid?
3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid is sourced from PubChem (CID 79023548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).