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507472-16-4 molecular structure
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(3S)-3-(3-chlorophenyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

ChemBase ID: 812540
Molecular Formular: C24H20ClNO4
Molecular Mass: 421.8729
Monoisotopic Mass: 421.10808581
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](c1cc(ccc1)Cl)NC(=O)OCC1c2ccccc2c2c1cccc2)O
Canonical SMILES:
O=C(N[C@H](c1cccc(c1)Cl)CC(=O)O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C24H20ClNO4/c25-16-7-5-6-15(12-16)22(13-23(27)28)26-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKey:
UTITXXQGMMKCQD-QFIPXVFZSA-N

Cite this record

CBID:812540 http://www.chembase.cn/molecule-812540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-(3-chlorophenyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
IUPAC Traditional name
(3S)-3-(3-chlorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
FMOC-(S)-3-AMINO-3-(3-CHLORO-PHENYL)-PROPIONIC ACID
CAS Number
507472-16-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32765 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32765 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 113.8702 cm3 Polarizability 45.44665 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five false  Acid pKa 4.148283 
H Acceptors H Donor
LogD (pH = 5.5) 3.7341032  LogD (pH = 7.4) 2.0338807 
Log P 5.1018505 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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