(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-carbamoylbutanoic acid

• ChemBase ID: 152167
• Molecular Formular: C10H18N2O5
• Molecular Mass: 246.26032
• Monoisotopic Mass: 246.12157169
• SMILES: CC(C)(C)OC(=O)N[C@H](CCC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)CC[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O5/c1-10(2,3)17-9(16)12-6(8(14)15)4-5-7(11)13/h6H,4-5H2,1-3H3,(H2,11,13)(H,12,16)(H,14,15)/t6-/m1/s1
• InChIKey: VVNYDCGZZSTUBC-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-carbamoylbutanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-4-carbamoylbutanoic acid
• Synonyms: Boc-D-glutamine; Boc-D-Gln-OH; Boc-D-谷氨酰胺

Database IDs

• CAS Number: 61348-28-5
• MDL Number: MFCD00038158
• Beilstein Number: 1981311
• PubChem SID: 162246312; 24849079
• PubChem CID: 2724760

CALCULATED PROPERTIES

• Acid pKa: 3.864047
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8870788
• LogD (pH = 7.4): -3.4785044
• Log P: -0.24670725
• Molar Refractivity: 57.9829 cm^3
• Polarizability: 22.953348 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Pharmacology Properties

• Gene Information: human ... CCR2(1231)

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C10H18N2O5