[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate

C21H22N2O4S — CID 7806797

IUPAC[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
SMILESC[C@@H](Sc1ccccc1)C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C21H22N2O4S/c1-14(28-16-7-3-2-4-8-16)21(26)27-13-19(24)23-18-10-6-5-9-17(18)20(25)22-15-11-12-15/h2-10,14-15H,11-13H2,1H3,(H,22,25)(H,23,24)/t14-/m1/s1
InChIKeyWYALTKSEMNIECV-CQSZACIVSA-N
MW398.48 g/mol
LogP3.24
Rot. Bonds8

About [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate

[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate (PubChem CID 7806797) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
PubChem CID7806797
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
SMILESC[C@@H](Sc1ccccc1)C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C21H22N2O4S/c1-14(28-16-7-3-2-4-8-16)21(26)27-13-19(24)23-18-10-6-5-9-17(18)20(25)22-15-11-12-15/h2-10,14-15H,11-13H2,1H3,(H,22,25)(H,23,24)/t14-/m1/s1
InChIKeyWYALTKSEMNIECV-CQSZACIVSA-N
XLogP3.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806670
ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806735
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806696
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806639
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627861
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806692
2-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethoxy]acetic acid
CID 60662463
N-cyclopropyl-2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzamide
CID 29353062
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-phenoxyacetate
CID 40616539
trans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8020791
N-cyclopropyl-2-[3-(propan-2-ylamino)propanoylamino]benzamide
CID 60854322
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55944018

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
The IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate (CID 7806797) is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
The canonical SMILES for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate is C[C@@H](Sc1ccccc1)C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1.
What is the InChIKey of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
The InChIKey is WYALTKSEMNIECV-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14(28-16-7-3-2-4-8-16)21(26)27-13-19(24)23-18-10-6-5-9-17(18)20(25)22-15-11-12-15/h2-10,14-15H,11-13H2,1H3,(H,22,25)(H,23,24)/t14-/m1/s1.
What are the key properties of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate has a molecular weight of 398.48 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7806797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).