(4S)-4-amino-4-carbamoylbutanoic acid

• ChemBase ID: 2794
• Molecular Formular: C5H10N2O3
• Molecular Mass: 146.1445
• Monoisotopic Mass: 146.06914219
• SMILES: N[C@@H](CCC(=O)O)C(=O)N
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)N)N
• InChI: InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m0/s1
• InChIKey: AEFLONBTGZFSGQ-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-amino-4-carbamoylbutanoic acid
• IUPAC Traditional name: (4S)-4-amino-4-carbamoylbutanoic acid
• Synonyms: 4-Amido-4-Carbamoyl-Butyric Acid

Database IDs

• PubChem SID: 46506385; 160966242
• PubChem CID: 445883

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.059254
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.011305
• LogD (pH = 7.4): -4.0326767
• Log P: -4.003575
• Molar Refractivity: 33.1099 cm^3
• Polarizability: 13.317601 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -3.45
• LOG S: -0.26
• Solubility (Water): 7.97e+01 g/l

DETAILS

DrugBank - DB03091

Drug information: experimental