(2S)-2-[(2S)-2-[(2S)-2-acetamidopropanamido]propanamido]propanoic acid

• ChemBase ID: 133562
• Molecular Formular: C11H19N3O5
• Molecular Mass: 273.28566
• Monoisotopic Mass: 273.13247072
• SMILES: C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C)C
• InChI: InChI=1S/C11H19N3O5/c1-5(12-8(4)15)9(16)13-6(2)10(17)14-7(3)11(18)19/h5-7H,1-4H3,(H,12,15)(H,13,16)(H,14,17)(H,18,19)/t5-,6-,7-/m0/s1
• InChIKey: DRYOODAJROGPQO-ACZMJKKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(2S)-2-acetamidopropanamido]propanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-acetamidopropanamido]propanamido]propanoic acid
• Synonyms: N-Acetyl-Ala-Ala-Ala; N-乙酰基-L-丙氨酰-L-丙氨酰-L-丙氨酸

Database IDs

• CAS Number: 19245-85-3
• EC Number: 242-912-3
• MDL Number: MFCD00002642
• PubChem SID: 162227839; 24890981
• PubChem CID: 5483957

CALCULATED PROPERTIES

• Acid pKa: 3.8617206
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.4755158
• LogD (pH = 7.4): -5.0658555
• Log P: -1.8329027
• Molar Refractivity: 64.5359 cm^3
• Polarizability: 25.336113 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C11H19N3O5

DETAILS

Sigma Aldrich - A5510

Amino Acid Sequence
NAc-Ala-Ala-Ala

Sigma Aldrich - 856665

Amino Acid Sequence
NAc-Ala-Ala-Ala