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methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-amido)pyrrolidine-2-carboxylate

ChemBase ID: 470091
Molecular Formular: C20H24N2O3S
Molecular Mass: 372.48116
Monoisotopic Mass: 372.15076364
SMILES and InChIs

SMILES:
N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2sccc2)C1)CCCc1ccccc1
Canonical SMILES:
COC(=O)[C@@H]1C[C@H](CN1CCCc1ccccc1)NC(=O)c1cccs1
InChI:
InChI=1S/C20H24N2O3S/c1-25-20(24)17-13-16(21-19(23)18-10-6-12-26-18)14-22(17)11-5-9-15-7-3-2-4-8-15/h2-4,6-8,10,12,16-17H,5,9,11,13-14H2,1H3,(H,21,23)/t16-,17+/m1/s1
InChIKey:
KFKMOUPAMLMBNA-SJORKVTESA-N

Cite this record

CBID:470091 http://www.chembase.cn/molecule-470091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-amido)pyrrolidine-2-carboxylate
IUPAC Traditional name
methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-amido)pyrrolidine-2-carboxylate
Synonyms
methyl (4R)-1-(3-phenylpropyl)-4-[(2-thienylcarbonyl)amino]-L-prolinate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33895632 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.249913  H Acceptors
H Donor LogD (pH = 5.5) 2.5427482 
LogD (pH = 7.4) 3.2006905  Log P 3.2208266 
Molar Refractivity 102.0763 cm3 Polarizability 39.494164 Å3
Polar Surface Area 58.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.54  LOG S -4.78 
Polar Surface Area 58.64 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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