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140430-55-3 molecular structure
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(2S)-2-{[(2S)-1-[2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid

ChemBase ID: 153547
Molecular Formular: C23H28N2O7
Molecular Mass: 444.47762
Monoisotopic Mass: 444.18965125
SMILES and InChIs

SMILES:
CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)Cc1cc(=O)oc2c1ccc(c2)OC
Canonical SMILES:
COc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(C)C
InChI:
InChI=1S/C23H28N2O7/c1-13(2)9-17(23(29)30)24-22(28)18-5-4-8-25(18)20(26)10-14-11-21(27)32-19-12-15(31-3)6-7-16(14)19/h6-7,11-13,17-18H,4-5,8-10H2,1-3H3,(H,24,28)(H,29,30)/t17-,18-/m0/s1
InChIKey:
IWDXAGDGQBGZNX-ROUUACIJSA-N

Cite this record

CBID:153547 http://www.chembase.cn/molecule-153547.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(2S)-1-[2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid
IUPAC Traditional name
(2S)-2-{[(2S)-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid
Synonyms
MOCAc-Pro-Leu
7-Methoxycoumarin-4-acetyl-Pro-Leu
CAS Number
140430-55-3
MDL Number
MFCD00274434
PubChem SID
162247686
PubChem CID
71311677

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M0546 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311677 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8856704  H Acceptors
H Donor LogD (pH = 5.5) -0.116363145 
LogD (pH = 7.4) -1.7177881  Log P 1.5031476 
Molar Refractivity 114.5177 cm3 Polarizability 44.452885 Å3
Polar Surface Area 122.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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
Purity
≥97% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C23H28N2O7 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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