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75214-12-9 molecular structure
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methyl (3S)-3-amino-3-{[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoate hydrochloride

ChemBase ID: 101872
Molecular Formular: C15H21ClN2O5
Molecular Mass: 344.79064
Monoisotopic Mass: 344.11389946
SMILES and InChIs

SMILES:
C(=O)(N[C@@H](C(=O)OC)Cc1ccccc1)[C@H](CC(=O)OC)N.Cl
Canonical SMILES:
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)OC)N.Cl
InChI:
InChI=1S/C15H20N2O5.ClH/c1-21-13(18)9-11(16)14(19)17-12(15(20)22-2)8-10-6-4-3-5-7-10;/h3-7,11-12H,8-9,16H2,1-2H3,(H,17,19);1H/t11-,12+;/m0./s1
InChIKey:
BJTWTXYXUWUNSU-ZVWHLABXSA-N

Cite this record

CBID:101872 http://www.chembase.cn/molecule-101872.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (3S)-3-amino-3-{[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoate hydrochloride
IUPAC Traditional name
methyl (3S)-3-amino-3-{[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoate hydrochloride
Synonyms
methyl 3-amino-4-[(1-benzyl-2-methoxy-2-oxoethyl)amino]-4-oxobutanoate hydrochloride
CAS Number
75214-12-9
MDL Number
MFCD00277959
PubChem SID
162088246
PubChem CID
2781295

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
RDP00139 external link Add to cart Please log in.
Data Source Data ID
PubChem 2781295 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.14575  H Acceptors
H Donor LogD (pH = 5.5) -1.7856622 
LogD (pH = 7.4) -0.16908254  Log P 0.19107226 
Molar Refractivity 77.9873 cm3 Polarizability 31.219929 Å3
Polar Surface Area 107.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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