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501015-27-6 molecular structure
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(3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(3-methylphenyl)propanoic acid

ChemBase ID: 812518
Molecular Formular: C25H23NO4
Molecular Mass: 401.45442
Monoisotopic Mass: 401.16270822
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](c1cc(ccc1)C)NC(=O)OCC1c2ccccc2c2c1cccc2)O
Canonical SMILES:
O=C(N[C@H](c1cccc(c1)C)CC(=O)O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C25H23NO4/c1-16-7-6-8-17(13-16)23(14-24(27)28)26-25(29)30-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/t23-/m0/s1
InChIKey:
QDIMUVCWIVIKLY-QHCPKHFHSA-N

Cite this record

CBID:812518 http://www.chembase.cn/molecule-812518.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(3-methylphenyl)propanoic acid
IUPAC Traditional name
(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(3-methylphenyl)propanoic acid
Synonyms
FMOC-(S)-3-AMINO-3-(3-METHYL-PHENYL)-PROPIONIC ACID
CAS Number
501015-27-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32743 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32743 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3492727  H Acceptors
H Donor LogD (pH = 5.5) 3.8326535 
LogD (pH = 7.4) 2.0846481  Log P 5.011227 
Molar Refractivity 114.1066 cm3 Polarizability 45.363266 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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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