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587880-86-2 molecular structure
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(2S)-3-(dimethylamino)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

ChemBase ID: 38693
Molecular Formular: C20H22N2O4
Molecular Mass: 354.39968
Monoisotopic Mass: 354.15795719
SMILES and InChIs

SMILES:
CN(C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
Canonical SMILES:
CN(C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
InChI:
InChI=1S/C20H22N2O4/c1-22(2)11-18(19(23)24)21-20(25)26-12-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18H,11-12H2,1-2H3,(H,21,25)(H,23,24)/t18-/m0/s1
InChIKey:
MLHXMAJLOUQRJN-SFHVURJKSA-N

Cite this record

CBID:38693 http://www.chembase.cn/molecule-38693.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-(dimethylamino)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2S)-3-(dimethylamino)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
Fmoc-L-2-amino-3-(dimethylamino)-propionic acid
CAS Number
587880-86-2
MDL Number
MFCD02682424
PubChem SID
161002000
PubChem CID
12086108

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 12086108 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.859588  H Acceptors
H Donor LogD (pH = 5.5) -0.021808518 
LogD (pH = 7.4) -0.05386023  Log P -0.022198211 
Molar Refractivity 97.8476 cm3 Polarizability 39.20474 Å3
Polar Surface Area 78.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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