(3S)-3-{[(tert-butoxy)carbonyl]amino}-5-carbamoylpentanoic acid

• ChemBase ID: 157945
• Molecular Formular: C11H20N2O5
• Molecular Mass: 260.2869
• Monoisotopic Mass: 260.13722175
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCC(=O)N)CC(=O)O
• Canonical SMILES: OC(=O)C[C@@H](NC(=O)OC(C)(C)C)CCC(=O)N
• InChI: InChI=1S/C11H20N2O5/c1-11(2,3)18-10(17)13-7(6-9(15)16)4-5-8(12)14/h7H,4-6H2,1-3H3,(H2,12,14)(H,13,17)(H,15,16)/t7-/m0/s1
• InChIKey: DAUHTFNYHSOVRQ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-5-carbamoylpentanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-5-carbamoylpentanoic acid
• Synonyms: (S)-3-(Boc-amino)adipic acid 6-amide; Nβ-Boc-L-β-homoglutamine; Boc-β-Homogln-OH; (S)-3-(Boc-氨基)肥酸-6-酰胺; Nβ-Boc-L-β-高谷氨酰胺

Database IDs

• MDL Number: MFCD01862848
• PubChem SID: 162252081; 24845535
• PubChem CID: 2761810

CALCULATED PROPERTIES

• Acid pKa: 4.3871765
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3053144
• LogD (pH = 7.4): -3.059741
• Log P: -0.16188373
• Molar Refractivity: 62.6072 cm^3
• Polarizability: 24.769976 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 8
• 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

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C11H20N2O5