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499995-84-5 molecular structure
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(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(3,4-dimethoxyphenyl)propanoic acid

ChemBase ID: 157311
Molecular Formular: C16H23NO6
Molecular Mass: 325.35692
Monoisotopic Mass: 325.15253746
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1ccc(c(c1)OC)OC
Canonical SMILES:
COc1ccc(cc1OC)[C@@H](NC(=O)OC(C)(C)C)CC(=O)O
InChI:
InChI=1S/C16H23NO6/c1-16(2,3)23-15(20)17-11(9-14(18)19)10-6-7-12(21-4)13(8-10)22-5/h6-8,11H,9H2,1-5H3,(H,17,20)(H,18,19)/t11-/m0/s1
InChIKey:
NOEVPXYRCVCOIV-NSHDSACASA-N

Cite this record

CBID:157311 http://www.chembase.cn/molecule-157311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(3,4-dimethoxyphenyl)propanoic acid
IUPAC Traditional name
(3S)-3-[(tert-butoxycarbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
Synonyms
(S)-3-(Boc-amino)-3-(3,4-methoxyphenyl)propionic acid
Boc-3,4-dimethoxy-D-β-phenylalanine
(S)-Boc-3,4-dimethoxy-β-Phe-OH
BOC-(S)-3-AMINO-3-(3,4-DIMETHOXY-PHENYL)-PROPIONIC ACID
(S)-3-(Boc-氨基)-3-(3,4-甲氧苯基)丙酸
Boc-3,4-二甲氧基-D-β-苯丙氨酸
(S)-Boc-3,4-二甲氧基-β-Phe-OH
CAS Number
499995-84-5
MDL Number
MFCD03427907
PubChem SID
24845753
162251448
PubChem CID
7010139

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7010139 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1043296  H Acceptors
H Donor LogD (pH = 5.5) 0.6409206 
LogD (pH = 7.4) -1.0456804  Log P 2.0505323 
Molar Refractivity 82.785 cm3 Polarizability 32.58553 Å3
Polar Surface Area 94.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C16H23NO6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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