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270062-96-9 molecular structure
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(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(4-methylphenyl)butanoic acid

ChemBase ID: 39351
Molecular Formular: C16H23NO4
Molecular Mass: 293.35812
Monoisotopic Mass: 293.16270822
SMILES and InChIs

SMILES:
c1c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)C
Canonical SMILES:
OC(=O)C[C@H](Cc1ccc(cc1)C)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C16H23NO4/c1-11-5-7-12(8-6-11)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:
KAHQBNUMNOJEPZ-ZDUSSCGKSA-N

Cite this record

CBID:39351 http://www.chembase.cn/molecule-39351.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-(4-methylphenyl)butanoic acid
IUPAC Traditional name
(3S)-3-[(tert-butoxycarbonyl)amino]-4-(4-methylphenyl)butanoic acid
Synonyms
Boc-(S)-3-amino-4-(4-methylphenyl)-butyric acid
(S)-3-(Boc-amino)-4-(4-methylphenyl)butyric acid
Boc-4-methyl-L-β-homophenylalanine
(S)-Boc-4-methyl-β-Homophe-OH
(S)-N-叔丁氧羰基-3-氨基-4-(4-甲基苯基)丁酸
Boc-4-甲基-L-β-高苯丙氨酸
CAS Number
270062-96-9
MDL Number
MFCD01861026
PubChem SID
161002658
24890011
PubChem CID
2761607

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761607 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6425996  H Acceptors
H Donor LogD (pH = 5.5) 2.2550068 
LogD (pH = 7.4) 0.4776194  Log P 3.1679573 
Molar Refractivity 79.6548 cm3 Polarizability 31.093845 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C16H23NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 94557 external link
Packaging
500 mg in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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