2-[(1-{2-[2-(2-amino-3-phenylpropanamido)-3-(4-hydroxyphenyl)propanamido]acetyl}pyrrolidin-2-yl)formamido]-3-methylbutanoic acid

• ChemBase ID: 105384
• Molecular Formular: C30H39N5O7
• Molecular Mass: 581.65996
• Monoisotopic Mass: 581.28494861
• SMILES: CC(C)C(NC(=O)C1CCCN1C(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)Cc1ccccc1)C(=O)O
• Canonical SMILES: O=C(C(Cc1ccc(cc1)O)NC(=O)C(Cc1ccccc1)N)NCC(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C30H39N5O7/c1-18(2)26(30(41)42)34-29(40)24-9-6-14-35(24)25(37)17-32-28(39)23(16-20-10-12-21(36)13-11-20)33-27(38)22(31)15-19-7-4-3-5-8-19/h3-5,7-8,10-13,18,22-24,26,36H,6,9,14-17,31H2,1-2H3,(H,32,39)(H,33,38)(H,34,40)(H,41,42)
• InChIKey: MJAFJCRCGVXXTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-{2-[2-(2-amino-3-phenylpropanamido)-3-(4-hydroxyphenyl)propanamido]acetyl}pyrrolidin-2-yl)formamido]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(1-{2-[2-(2-amino-3-phenylpropanamido)-3-(4-hydroxyphenyl)propanamido]acetyl}pyrrolidin-2-yl)formamido]-3-methylbutanoic acid
• Synonyms: OSTEOCALCIN, Fragment 45-49; Phe-Tyr-Gly-Pro-Val; Osteocalcin Fragment 45-49 human

Database IDs

• CAS Number: 85679-70-5
• MDL Number: MFCD00076322
• PubChem SID: 24897995; 162092586
• PubChem CID: 5226594

CALCULATED PROPERTIES

• Acid pKa: 3.6258414
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -1.3877311
• LogD (pH = 7.4): -1.5461255
• Log P: -1.3899764
• Molar Refractivity: 153.0966 cm^3
• Polarizability: 59.887184 Å^3
• Polar Surface Area: 191.16 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... BGLAP(632)

Product Information

• Purity: ≥97% (HPLC); 97%
• Empirical Formula (Hill Notation): C30H39N5O7

DETAILS

MP Biomedicals - 02159984

(Bone G1a Protein, Fragment 45-49)
Phe-Tyr-Gly-Pro-Val
Purity: 97%