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

• ChemBase ID: 134065
• Molecular Formular: C21H33N3O4S
• Molecular Mass: 423.56942
• Monoisotopic Mass: 423.21917755
• SMILES: C[C@@H](C(=O)O)NSc1ccccc1[N+](=O)[O-].C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC(=O)[C@@H](NSc1ccccc1[N+](=O)[O-])C
• InChI: InChI=1S/C12H23N.C9H10N2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6(9(12)13)10-16-8-5-3-2-4-7(8)11(14)15/h11-13H,1-10H2;2-6,10H,1H3,(H,12,13)/t;6-/m.0/s1
• InChIKey: LGTGUPPUIQQLBP-ZCMDIHMWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7675-46-9
• EC Number: 231-650-5
• MDL Number: MFCD00066085
• PubChem SID: 162228342
• PubChem CID: 56842015

CALCULATED PROPERTIES

• Acid pKa: 1.8343754
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4104889
• LogD (pH = 7.4): -1.4759468
• Log P: 0.42466953
• Molar Refractivity: 68.7449 cm^3
• Polarizability: 22.877407 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow crystalline

Safety Information

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

DETAILS

Sigma Aldrich - N4503

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