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85679-70-5 molecular structure
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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 and InChIs

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

Cite this record

CBID:105384 http://www.chembase.cn/molecule-105384.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
85679-70-5
MDL Number
MFCD00076322
PubChem SID
24897995
162092586
PubChem CID
5226594

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5226594 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6258414  H Acceptors
H Donor LogD (pH = 5.5) -1.3877311 
LogD (pH = 7.4) -1.5461255  Log P -1.3899764 
Molar Refractivity 153.0966 cm3 Polarizability 59.887184 Å3
Polar Surface Area 191.16 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
human ... BGLAP(632) expand Show data source
Purity
≥97% (HPLC) expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C30H39N5O7 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02159984 external link
(Bone G1a Protein, Fragment 45-49)
Phe-Tyr-Gly-Pro-Val
Purity: 97%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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