(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-carbamoylbutanoic acid

• ChemBase ID: 158060
• Molecular Formular: C10H18N2O5
• Molecular Mass: 246.26032
• Monoisotopic Mass: 246.12157169
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)N)CC(=O)O
• Canonical SMILES: NC(=O)C[C@H](NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C10H18N2O5/c1-10(2,3)17-9(16)12-6(4-7(11)13)5-8(14)15/h6H,4-5H2,1-3H3,(H2,11,13)(H,12,16)(H,14,15)/t6-/m0/s1
• InChIKey: IUNRBHPDQJCDLT-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-carbamoylbutanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-4-carbamoylbutanoic acid
• Synonyms: (S)-3-(Boc-amino)pentanoic acid 5-amide; Nβ-Boc-L-β-glutamine; Nβ-Boc-L-β-homoasparagine; Boc-β-Gln-OH; N-Boc-L-beta-homoasparagine; Boc-beta-HomoAsn-OH; (S)-3-(Boc-amino)-4-carbamoylbutyric acid; (S)-3-(Boc-氨基)戊酸-5-酰胺; Nβ-Boc-L-β-谷氨酰胺; `Nβ-Boc-L-β-高门冬酰胺'; (S)-3-(Boc-氨基)-4-氨基甲酰丁酸

Database IDs

• CAS Number: 336182-03-7
• MDL Number: MFCD01862840
• PubChem SID: 162252196; 24845526
• PubChem CID: 2761807

CALCULATED PROPERTIES

• Acid pKa: 4.31835
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6579332
• LogD (pH = 7.4): -3.4001029
• Log P: -0.45054492
• Molar Refractivity: 57.8522 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
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC); 95%
• Empirical Formula (Hill Notation): C10H18N2O5