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270062-93-6 molecular structure
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(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(3-methylphenyl)butanoic acid

ChemBase ID: 39342
Molecular Formular: C16H23NO4
Molecular Mass: 293.35812
Monoisotopic Mass: 293.16270822
SMILES and InChIs

SMILES:
c1(cccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)C
Canonical SMILES:
OC(=O)C[C@H](Cc1cccc(c1)C)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C16H23NO4/c1-11-6-5-7-12(8-11)9-13(10-14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKey:
JTZSMOJWZPUZGN-ZDUSSCGKSA-N

Cite this record

CBID:39342 http://www.chembase.cn/molecule-39342.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(3-methylphenyl)butanoic acid
IUPAC Traditional name
(3S)-3-[(tert-butoxycarbonyl)amino]-4-(3-methylphenyl)butanoic acid
Synonyms
Boc-(S)-3-amino-4-(3-methylphenyl)-butyric acid
CAS Number
270062-93-6
MDL Number
MFCD01861023
PubChem SID
161002649
PubChem CID
2761603

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
042251 external link Add to cart Please log in.
Data Source Data ID
PubChem 2761603 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.642828  H Acceptors
H Donor LogD (pH = 5.5) 2.2552068 
LogD (pH = 7.4) 0.47781438  Log P 3.1679573 
Molar Refractivity 79.6548 cm3 Polarizability 31.09387 Å3
Polar Surface Area 75.63 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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