[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate

C17H22FNO3S — CID 7651020

IUPAC[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESC[C@H](OC(=O)CCSc1ccc(F)cc1)C(=O)NC1CCCC1
InChIInChI=1S/C17H22FNO3S/c1-12(17(21)19-14-4-2-3-5-14)22-16(20)10-11-23-15-8-6-13(18)7-9-15/h6-9,12,14H,2-5,10-11H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyPZFZFASLQMUVTG-LBPRGKRZSA-N
MW339.43 g/mol
LogP3.30
Rot. Bonds7

About [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 7651020) has the molecular formula C17H22FNO3S and a molecular weight of 339.43 g/mol. Its IUPAC name is [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID7651020
Molecular FormulaC17H22FNO3S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Name[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESC[C@H](OC(=O)CCSc1ccc(F)cc1)C(=O)NC1CCCC1
InChIInChI=1S/C17H22FNO3S/c1-12(17(21)19-14-4-2-3-5-14)22-16(20)10-11-23-15-8-6-13(18)7-9-15/h6-9,12,14H,2-5,10-11H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyPZFZFASLQMUVTG-LBPRGKRZSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate (CID 7651020) is [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate is C[C@H](OC(=O)CCSc1ccc(F)cc1)C(=O)NC1CCCC1.
What is the InChIKey of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is PZFZFASLQMUVTG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22FNO3S/c1-12(17(21)19-14-4-2-3-5-14)22-16(20)10-11-23-15-8-6-13(18)7-9-15/h6-9,12,14H,2-5,10-11H2,1H3,(H,19,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate?
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 339.43 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7651020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).