2-[(1-{2-[2-({1-[2-({1-[2-({1-[2-({1-[2-(2-aminoacetamido)propanoyl]pyrrolidin-2-yl}formamido)-3-methylbutanoyl]pyrrolidin-2-yl}formamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-carboxypropanoyl]pyrrolidin-2-yl}formamido)-4-methylpentanamido]-4-carboxybutanoyl}pyrrolidin-2-yl)formamido]-5-carbamimidamidopentanoic acid

• ChemBase ID: 103606
• Molecular Formular: C65H98N16O19
• Molecular Mass: 1407.56942
• Monoisotopic Mass: 1406.719415
• SMILES: CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(NC(=O)C1CCCN1C(=O)C(C)NC(=O)CN)C(C)C)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)O
• Canonical SMILES: NCC(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)CCCNC(=N)N)CCC(=O)O)CC(C)C)CC(=O)O)Cc1ccc(cc1)O)C(C)C)C
• InChI: InChI=1S/C65H98N16O19/c1-34(2)30-41(53(88)71-39(22-23-50(84)85)60(95)78-26-8-13-44(78)54(89)72-40(64(99)100)12-6-24-69-65(67)68)73-55(90)45-14-9-28-80(45)62(97)43(32-51(86)87)75-56(91)46-15-10-27-79(46)61(96)42(31-37-18-20-38(82)21-19-37)74-57(92)47-16-11-29-81(47)63(98)52(35(3)4)76-58(93)48-17-7-25-77(48)59(94)36(5)70-49(83)33-66/h18-21,34-36,39-48,52,82H,6-17,22-33,66H2,1-5H3,(H,70,83)(H,71,88)(H,72,89)(H,73,90)(H,74,92)(H,75,91)(H,76,93)(H,84,85)(H,86,87)(H,99,100)(H4,67,68,69)
• InChIKey: XEVUUFOXAJNOGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-{2-[2-({1-[2-({1-[2-({1-[2-({1-[2-(2-aminoacetamido)propanoyl]pyrrolidin-2-yl}formamido)-3-methylbutanoyl]pyrrolidin-2-yl}formamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-carboxypropanoyl]pyrrolidin-2-yl}formamido)-4-methylpentanamido]-4-carboxybutanoyl}pyrrolidin-2-yl)formamido]-5-carbamimidamidopentanoic acid
• IUPAC Traditional name: 2-[(1-{2-[2-({1-[2-({1-[2-({1-[2-({1-[2-(2-aminoacetamido)propanoyl]pyrrolidin-2-yl}formamido)-3-methylbutanoyl]pyrrolidin-2-yl}formamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-carboxypropanoyl]pyrrolidin-2-yl}formamido)-4-methylpentanamido]-4-carboxybutanoyl}pyrrolidin-2-yl)formamido]-5-carbamimidamidopentanoic acid
• Synonyms: Osteocalcin Fragment 7-19 human; Gly-Ala-Pro-Val-Pro-Tyr-Pro-Asp-Pro-Leu-Glu-Pro-Arg; OSTEOCALCIN, Fragment 7-19

Database IDs

• CAS Number: 120944-72-1
• MDL Number: MFCD00133727
• PubChem SID: 24897982; 162090705
• PubChem CID: 5102728

CALCULATED PROPERTIES

• Acid pKa: 3.0656378
• H Acceptors: 23
• H Donor: 15
• LogD (pH = 5.5): -10.016371
• LogD (pH = 7.4): -11.808348
• Log P: -8.877141
• Molar Refractivity: 361.5384 cm^3
• Polarizability: 137.08482 Å^3
• Polar Surface Area: 525.3 Å^2
• Rotatable Bonds: 34
• 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); 99%

DETAILS

MP Biomedicals - 02152421

A calcium binding protein indigenous to the organic matrix of bone, dentin, and other mineralized tissues; appears to be a specific osteoblast marker produced during bone formation.

Sigma Aldrich - O3632

Other Notes
Calcium-binding protein fragment.

REFERENCES

• Huaschka, P.V., Homeostasis, 16: 258 (1986).
• Juepner, H., et al., Calcif. Tissue Int. , 29: 310,(1986).