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30925-11-2 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-2-phenylacetic acid

ChemBase ID: 39525
Molecular Formular: C14H19NO4
Molecular Mass: 265.30496
Monoisotopic Mass: 265.13140809
SMILES and InChIs

SMILES:
c1(ccccc1)[C@H](N(C)C(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
O=C(N([C@@H](c1ccccc1)C(=O)O)C)OC(C)(C)C
InChI:
InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15(4)11(12(16)17)10-8-6-5-7-9-10/h5-9,11H,1-4H3,(H,16,17)/t11-/m0/s1
InChIKey:
COABPHLHHQAKPL-NSHDSACASA-N

Cite this record

CBID:39525 http://www.chembase.cn/molecule-39525.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-2-phenylacetic acid
IUPAC Traditional name
(S)-[(tert-butoxycarbonyl)(methyl)amino](phenyl)acetic acid
Synonyms
Boc-Nalpha-methyl-L-phenylglycine
CAS Number
30925-11-2
MDL Number
MFCD00038799
PubChem SID
161002832
PubChem CID
7010620

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 7010620 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.951979  H Acceptors
H Donor LogD (pH = 5.5) 0.94909006 
LogD (pH = 7.4) -0.6812353  Log P 2.5047274 
Molar Refractivity 70.131 cm3 Polarizability 27.495066 Å3
Polar Surface Area 66.84 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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