(2S)-3-hydroxy-2-{[(2-nitrophenyl)sulfanyl]amino}propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 133986
• Molecular Formular: C21H33N3O5S
• Molecular Mass: 439.56882
• Monoisotopic Mass: 439.21409217
• SMILES: c1ccc(c(c1)[N+](=O)[O-])SN[C@@H](CO)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC[C@@H](C(=O)O)NSc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H23N.C9H10N2O5S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;12-5-6(9(13)14)10-17-8-4-2-1-3-7(8)11(15)16/h11-13H,1-10H2;1-4,6,10,12H,5H2,(H,13,14)/t;6-/m.0/s1
• InChIKey: MFUIDDKVSATADN-ZCMDIHMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-hydroxy-2-{[(2-nitrophenyl)sulfanyl]amino}propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-3-hydroxy-2-{[(2-nitrophenyl)sulfanyl]amino}propanoic acid; dicha
• Synonyms: N-(2-Nitrophenylsulfenyl)-L-serine (dicyclohexylammonium) salt

Database IDs

• CAS Number: 2418-89-5
• MDL Number: MFCD00058419
• PubChem SID: 162228263
• PubChem CID: 71308747

CALCULATED PROPERTIES

• Acid pKa: 1.7534364
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5447544
• LogD (pH = 7.4): -2.5411155
• Log P: -0.2614137
• Molar Refractivity: 70.2886 cm^3
• Polarizability: 23.561731 Å^3
• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

DETAILS

Sigma Aldrich - N1390

Biochem/physiol Actions
N-(2-Nitrophenylsulfenyl)-L-serine is the stable NPS derivative of L-serine.