(2S)-2-amino-5-{[(S)-amino(sulfoamino)phosphoryl]amino}pentanoic acid

• ChemBase ID: 2674
• Molecular Formular: C5H15N4O6PS
• Molecular Mass: 290.234561
• Monoisotopic Mass: 290.04499185
• SMILES: N[C@@H](CCCN[P@@](=O)(N)NS(=O)(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@H](CCCN[P@](=O)(NS(=O)(=O)O)N)N
• InChI: InChI=1S/C5H15N4O6PS/c6-4(5(10)11)2-1-3-8-16(7,12)9-17(13,14)15/h4H,1-3,6H2,(H,10,11)(H,13,14,15)(H4,7,8,9,12)/t4-,16-/m0/s1
• InChIKey: MDGVOXPIIICZEK-LQMFNZFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-{[(S)-amino(sulfoamino)phosphoryl]amino}pentanoic acid
• IUPAC Traditional name: (2S)-2-amino-5-{[(S)-amino(sulfoamino)phosphoryl]amino}pentanoic acid
• Synonyms: Ndelta-(N'-Sulphodiaminophosphinyl)-L-Ornithine

Database IDs

• PubChem SID: 46508926; 160966123
• PubChem CID: 46936540

CALCULATED PROPERTIES

JChem

• Acid pKa: -1.0492858
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -7.7543626
• LogD (pH = 7.4): -7.488652
• Log P: -4.500907
• Molar Refractivity: 57.8507 cm^3
• Polarizability: 24.645884 Å^3
• Polar Surface Area: 184.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -1.79
• LOG S: -1.72
• Solubility (Water): 5.55e+00 g/l

DETAILS

DrugBank - DB02965

Drug information: experimental