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131204-46-1 molecular structure
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2-{2-[2-(2-amino-3-methylbutanamido)-3-hydroxybutanamido]-3-sulfanylpropanamido}acetic acid

ChemBase ID: 131420
Molecular Formular: C14H26N4O6S
Molecular Mass: 378.44444
Monoisotopic Mass: 378.15730557
SMILES and InChIs

SMILES:
CC(C)C(C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NCC(=O)O)N
Canonical SMILES:
SCC(C(=O)NCC(=O)O)NC(=O)C(C(O)C)NC(=O)C(C(C)C)N
InChI:
InChI=1S/C14H26N4O6S/c1-6(2)10(15)13(23)18-11(7(3)19)14(24)17-8(5-25)12(22)16-4-9(20)21/h6-8,10-11,19,25H,4-5,15H2,1-3H3,(H,16,22)(H,17,24)(H,18,23)(H,20,21)
InChIKey:
PWFIBKCXTPLSHX-UHFFFAOYSA-N

Cite this record

CBID:131420 http://www.chembase.cn/molecule-131420.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[2-(2-amino-3-methylbutanamido)-3-hydroxybutanamido]-3-sulfanylpropanamido}acetic acid
IUPAC Traditional name
{2-[2-(2-amino-3-methylbutanamido)-3-hydroxybutanamido]-3-sulfanylpropanamido}acetic acid
Synonyms
Val-Thr-Cys-Gly
CAS Number
131204-46-1
MDL Number
MFCD00171736
PubChem SID
162225698
PubChem CID
5253208

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
V2632 external link Add to cart Please log in.
Data Source Data ID
PubChem 5253208 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2207599  H Acceptors
H Donor LogD (pH = 5.5) -4.715781 
LogD (pH = 7.4) -4.7727146  Log P -4.7162313 
Molar Refractivity 90.58 cm3 Polarizability 36.061554 Å3
Polar Surface Area 170.85 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Compostion
Peptide content, ~70% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - V2632 external link
Biochem/physiol Actions
Hematopoietic cell adhesion peptide from the malarial circumsporozoite protein

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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