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MFCD02181009 molecular structure
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(4S)-4-(dipentylcarbamoyl)-4-[(2S)-2-acetamido-3-[4-(phosphonooxy)phenyl]propanamido]butanoic acid

ChemBase ID: 132919
Molecular Formular: C26H42N3O9P
Molecular Mass: 571.600141
Monoisotopic Mass: 571.26586657
SMILES and InChIs

SMILES:
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)C
Canonical SMILES:
CCCCCN(C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)C)CCC(=O)O)CCCCC
InChI:
InChI=1S/C26H42N3O9P/c1-4-6-8-16-29(17-9-7-5-2)26(34)22(14-15-24(31)32)28-25(33)23(27-19(3)30)18-20-10-12-21(13-11-20)38-39(35,36)37/h10-13,22-23H,4-9,14-18H2,1-3H3,(H,27,30)(H,28,33)(H,31,32)(H2,35,36,37)/t22-,23-/m0/s1
InChIKey:
LMADZBIAOYLZDD-GOTSBHOMSA-N

Cite this record

CBID:132919 http://www.chembase.cn/molecule-132919.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-4-(dipentylcarbamoyl)-4-[(2S)-2-acetamido-3-[4-(phosphonooxy)phenyl]propanamido]butanoic acid
IUPAC Traditional name
(4S)-4-(dipentylcarbamoyl)-4-[(2S)-2-acetamido-3-[4-(phosphonooxy)phenyl]propanamido]butanoic acid
Synonyms
N-Acetyl-O-phosphono-Tyr-Glu Dipentylamide
MDL Number
MFCD02181009
PubChem SID
162227196
PubChem CID
444112

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A4970 external link Add to cart Please log in.
Data Source Data ID
PubChem 444112 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7871758  H Acceptors
H Donor LogD (pH = 5.5) -1.5093322 
LogD (pH = 7.4) -3.9376142  Log P 2.2267063 
Molar Refractivity 144.0665 cm3 Polarizability 56.314014 Å3
Polar Surface Area 182.57 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties 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
Gene Information
human ... SRC(6714)mouse ... SRC(20779)rat ... SRC(83805) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A4970 external link
Amino Acid Sequence
Ac-pTyr-Glu-N(C5H11)2
Biochem/physiol Actions
Potent dipeptide inhibitor of pp60c-src SH2 domain.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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