[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C20H23ClN2O4S — CID 55926918

IUPAC[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C20H23ClN2O4S/c1-13(2)18(22-19(25)15-6-4-5-7-16(15)21)20(26)27-11-17(24)23(3)10-14-8-9-28-12-14/h4-9,12-13,18H,10-11H2,1-3H3,(H,22,25)/t18-/m0/s1
InChIKeyUARBIUVBFFRHCA-SFHVURJKSA-N
MW422.93 g/mol
LogP3.36
Rot. Bonds8

About [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 55926918) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID55926918
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C20H23ClN2O4S/c1-13(2)18(22-19(25)15-6-4-5-7-16(15)21)20(26)27-11-17(24)23(3)10-14-8-9-28-12-14/h4-9,12-13,18H,10-11H2,1-3H3,(H,22,25)/t18-/m0/s1
InChIKeyUARBIUVBFFRHCA-SFHVURJKSA-N
XLogP3.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

2-methyl-N-[(2S)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]benzamide
CID 31445121
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2,2-diphenylacetate
CID 9229252
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 35419885
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 55397033
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 46610396
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8807604
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55934449
2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51923694
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 8567676
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7442821
2-chloro-N-[(2S)-1-[(2-chlorophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 31146281

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 55926918) is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N(C)Cc1ccsc1.
What is the InChIKey of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is UARBIUVBFFRHCA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-13(2)18(22-19(25)15-6-4-5-7-16(15)21)20(26)27-11-17(24)23(3)10-14-8-9-28-12-14/h4-9,12-13,18H,10-11H2,1-3H3,(H,22,25)/t18-/m0/s1.
What are the key properties of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 422.93 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55926918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).