[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate

C14H17NO3S — CID 7806670

IUPAC[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
SMILESC[C@@H](Sc1ccccc1)C(=O)OCC(=O)NC1CC1
InChIInChI=1S/C14H17NO3S/c1-10(19-12-5-3-2-4-6-12)14(17)18-9-13(16)15-11-7-8-11/h2-6,10-11H,7-9H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeySPKHUMUZTNMGJT-SNVBAGLBSA-N
MW279.36 g/mol
LogP1.99
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate

[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate (PubChem CID 7806670) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
PubChem CID7806670
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
SMILESC[C@@H](Sc1ccccc1)C(=O)OCC(=O)NC1CC1
InChIInChI=1S/C14H17NO3S/c1-10(19-12-5-3-2-4-6-12)14(17)18-9-13(16)15-11-7-8-11/h2-6,10-11H,7-9H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeySPKHUMUZTNMGJT-SNVBAGLBSA-N
XLogP1.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806696
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806797
(2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate
CID 7806485
[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 8791431
[2-(1-adamantylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806621
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806639
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 8979821
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806692
[2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806658
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806754
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806441
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806440

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate (CID 7806670) is [2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate is C[C@@H](Sc1ccccc1)C(=O)OCC(=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
The InChIKey is SPKHUMUZTNMGJT-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10(19-12-5-3-2-4-6-12)14(17)18-9-13(16)15-11-7-8-11/h2-6,10-11H,7-9H2,1H3,(H,15,16)/t10-/m1/s1.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate has a molecular weight of 279.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7806670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).