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250249-85-5 molecular structure
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(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(4-chlorophenyl)propanoic acid

ChemBase ID: 141830
Molecular Formular: C14H18ClNO4
Molecular Mass: 299.75002
Monoisotopic Mass: 299.09243574
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1ccc(cc1)Cl
Canonical SMILES:
OC(=O)C[C@@H](c1ccc(cc1)Cl)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKey:
ZPXVKCUGZBGIBW-NSHDSACASA-N

Cite this record

CBID:141830 http://www.chembase.cn/molecule-141830.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-(4-chlorophenyl)propanoic acid
IUPAC Traditional name
(3S)-3-[(tert-butoxycarbonyl)amino]-3-(4-chlorophenyl)propanoic acid
Synonyms
(S)-3-(Boc-amino)-3-(4-chlorophenyl)propionic acid
Boc-4-chloro-D-β-phenylalanine
(S)-Boc-4-chloro-β-Phe-OH
Boc-(S)-3-Amino-3-(4-chlorophenyl)propionic acid
(S)-3-(Boc-氨基)-3-(4-氯苯基)丙酸
Boc-4-氯-D-β-苯丙氨酸
(S)-Boc-4-氯-β-Phe-OH
CAS Number
250249-85-5
479064-90-9
MDL Number
MFCD03427922
PubChem SID
24851593
162236064
PubChem CID
7010269

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.257534  H Acceptors
H Donor LogD (pH = 5.5) 1.7055259 
LogD (pH = 7.4) -0.023578051  Log P 2.9699194 
Molar Refractivity 74.6634 cm3 Polarizability 29.411491 Å3
Polar Surface Area 75.63 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
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C14H18ClNO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 19343 external link
Packaging
500 mg in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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