(2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate

C18H17NO4S — CID 7806485

IUPAC(2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)OCC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C18H17NO4S/c1-13(24-15-10-6-3-7-11-15)18(22)23-12-16(20)19-17(21)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,19,20,21)/t13-/m0/s1
InChIKeyIVBLNBOQKLCTAF-ZDUSSCGKSA-N
MW343.40 g/mol
LogP2.67
Rot. Bonds6

About (2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate

(2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate (PubChem CID 7806485) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is (2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name(2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate
PubChem CID7806485
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name(2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)OCC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C18H17NO4S/c1-13(24-15-10-6-3-7-11-15)18(22)23-12-16(20)19-17(21)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,19,20,21)/t13-/m0/s1
InChIKeyIVBLNBOQKLCTAF-ZDUSSCGKSA-N
XLogP2.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806441
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806440
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806754
[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806670
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806639
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806692
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806696
[2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806658
[2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806738
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806277
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806413
[2-(1-adamantylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806621

Frequently Asked Questions

What is the IUPAC name of (2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate?
The IUPAC name of (2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate (CID 7806485) is (2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate.
What is the SMILES notation for (2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate?
The canonical SMILES for (2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate is C[C@H](Sc1ccccc1)C(=O)OCC(=O)NC(=O)c1ccccc1.
What is the InChIKey of (2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate?
The InChIKey is IVBLNBOQKLCTAF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-13(24-15-10-6-3-7-11-15)18(22)23-12-16(20)19-17(21)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,19,20,21)/t13-/m0/s1.
What are the key properties of (2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate?
(2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate has a molecular weight of 343.40 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7806485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).