(1S,2R)-2-[(S)-amino(carboxy)methyl]cyclopropane-1-carboxylic acid

• ChemBase ID: 130647
• Molecular Formular: C6H9NO4
• Molecular Mass: 159.13996
• Monoisotopic Mass: 159.05315777
• SMILES: C1[C@H]([C@H]1C(=O)O)[C@@H](C(=O)O)N
• Canonical SMILES: N[C@@H]([C@@H]1C[C@@H]1C(=O)O)C(=O)O
• InChI: InChI=1S/C6H9NO4/c7-4(6(10)11)2-1-3(2)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)/t2-,3+,4+/m1/s1
• InChIKey: GZOVEPYOCJWRFC-UZBSEBFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-[(S)-amino(carboxy)methyl]cyclopropane-1-carboxylic acid
• IUPAC Traditional name: (1S,2R)-2-[(S)-amino(carboxy)methyl]cyclopropane-1-carboxylic acid
• Synonyms: (2S,3R,4S)-CCG; L-CCG-IV; (2S,3R,4S)-α-(Carboxycyclopropyl)glycine; (2S,1′R,2′S)-2-(2-羧基环丙基)甘氨酸; (2S,3R,4S)-α-(羧基环丙基)甘氨酸

Database IDs

• CAS Number: 117857-95-1
• MDL Number: MFCD00210186
• PubChem SID: 162224925
• PubChem CID: 5310958

CALCULATED PROPERTIES

• Acid pKa: 1.8009105
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.588545
• LogD (pH = 7.4): -6.283031
• Log P: -3.2465143
• Molar Refractivity: 33.9306 cm^3
• Polarizability: 13.802411 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: off-white solid
• Optical Rotation: [α]/D +69.5°, c = 0.4 in H2O(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

Sigma Aldrich - C195

Biochem/physiol Actions
强效 NMDA 受体激动剂。