(2S)-2-[[2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-N-ethylpropanamide

C20H23ClN2O2S — CID 8751991

IUPAC(2S)-2-[[2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)NC(=O)CS[C@@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O2S/c1-3-22-20(25)14(2)23-18(24)13-26-19(15-7-5-4-6-8-15)16-9-11-17(21)12-10-16/h4-12,14,19H,3,13H2,1-2H3,(H,22,25)(H,23,24)/t14-,19-/m0/s1
InChIKeySTQAJXUOZJDWDK-LIRRHRJNSA-N
MW390.94 g/mol
LogP3.80
Rot. Bonds8

About (2S)-2-[[2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-N-ethylpropanamide

(2S)-2-[[2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-N-ethylpropanamide (PubChem CID 8751991) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is (2S)-2-[[2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-N-ethylpropanamide
PubChem CID8751991
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC Name(2S)-2-[[2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)NC(=O)CS[C@@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O2S/c1-3-22-20(25)14(2)23-18(24)13-26-19(15-7-5-4-6-8-15)16-9-11-17(21)12-10-16/h4-12,14,19H,3,13H2,1-2H3,(H,22,25)(H,23,24)/t14-,19-/m0/s1
InChIKeySTQAJXUOZJDWDK-LIRRHRJNSA-N
XLogP3.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-ethylacetamide
CID 4799568
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(2-hydroxypropyl)acetamide
CID 78856326
N-[3-[[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]propyl]-2-methylpropanamide
CID 97077393
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[2-(methylamino)ethyl]acetamide
CID 119500116
2-[2-[2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]hydrazinyl]-2-oxo-N-propan-2-ylacetamide
CID 135680055
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 51139553
2-[[2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 55502195
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 47003849
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N,N-dimethylacetamide
CID 112777252
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-ethylpropanamide
CID 81352154
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 47003851
(3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 8750784

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-N-ethylpropanamide?
The IUPAC name of (2S)-2-[[2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-N-ethylpropanamide (CID 8751991) is (2S)-2-[[2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-N-ethylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-N-ethylpropanamide?
The canonical SMILES for (2S)-2-[[2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-N-ethylpropanamide is CCNC(=O)[C@H](C)NC(=O)CS[C@@H](c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-N-ethylpropanamide?
The InChIKey is STQAJXUOZJDWDK-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c1-3-22-20(25)14(2)23-18(24)13-26-19(15-7-5-4-6-8-15)16-9-11-17(21)12-10-16/h4-12,14,19H,3,13H2,1-2H3,(H,22,25)(H,23,24)/t14-,19-/m0/s1.
What are the key properties of (2S)-2-[[2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-N-ethylpropanamide?
(2S)-2-[[2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-N-ethylpropanamide has a molecular weight of 390.94 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 8751991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).