(3S)-3-amino-N-cyclopropyl-2-hydroxypentanamide

• ChemBase ID: 71229
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: C(=O)(C([C@H](CC)N)O)NC1CC1
• Canonical SMILES: CC[C@@H](C(C(=O)NC1CC1)O)N
• InChI: InChI=1S/C8H16N2O2/c1-2-6(9)7(11)8(12)10-5-3-4-5/h5-7,11H,2-4,9H2,1H3,(H,10,12)/t6-,7?/m0/s1
• InChIKey: MRHTZUDWGVAHKD-PKPIPKONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-N-cyclopropyl-2-hydroxypentanamide
• IUPAC Traditional name: (3S)-3-amino-N-cyclopropyl-2-hydroxypentanamide
• Synonyms: (3S)-3-Amino-N-cyclopropyl-2-hydroxypentanamide

Database IDs

• PubChem SID: 162103660
• PubChem CID: 67378793

CALCULATED PROPERTIES

• Acid pKa: 12.605178
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.6450737
• LogD (pH = 7.4): -2.1987383
• Log P: -0.80422586
• Molar Refractivity: 44.9139 cm^3
• Polarizability: 18.112263 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false