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30033-24-0 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,4-dihydroxyphenyl)propanoic acid

ChemBase ID: 38948
Molecular Formular: C14H19NO6
Molecular Mass: 297.30376
Monoisotopic Mass: 297.12123733
SMILES and InChIs

SMILES:
c1(c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)O)O
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc(c(c1)O)O
InChI:
InChI=1S/C14H19NO6/c1-14(2,3)21-13(20)15-9(12(18)19)6-8-4-5-10(16)11(17)7-8/h4-5,7,9,16-17H,6H2,1-3H3,(H,15,20)(H,18,19)/t9-/m0/s1
InChIKey:
UJEMVSDPTZRTIL-VIFPVBQESA-N

Cite this record

CBID:38948 http://www.chembase.cn/molecule-38948.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,4-dihydroxyphenyl)propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid
Synonyms
Boc-3,4-dihydroxy-L-phenylalanine
CAS Number
30033-24-0
MDL Number
MFCD02682262
PubChem SID
161002255
PubChem CID
14217229

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 14217229 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 1.9625818  Molar Refractivity 73.9511 cm3
Polarizability 28.79874 Å3 Polar Surface Area 116.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.550101  H Acceptors
H Donor LogD (pH = 5.5) 0.019052848 
LogD (pH = 7.4) -1.4027872 

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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