(2R)-2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylbutanamide

C22H27ClN2O2S — CID 100563913

IUPAC(2R)-2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1
InChIInChI=1S/C22H27ClN2O2S/c1-3-14-24-22(27)20(4-2)25(15-17-10-8-9-13-19(17)23)21(26)16-28-18-11-6-5-7-12-18/h5-13,20H,3-4,14-16H2,1-2H3,(H,24,27)/t20-/m1/s1
InChIKeyLUACCGIECMWAJN-HXUWFJFHSA-N
MW418.99 g/mol
LogP4.77
Rot. Bonds10

About (2R)-2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylbutanamide

(2R)-2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylbutanamide (PubChem CID 100563913) has the molecular formula C22H27ClN2O2S and a molecular weight of 418.99 g/mol. Its IUPAC name is (2R)-2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylbutanamide
PubChem CID100563913
Molecular FormulaC22H27ClN2O2S
Molecular Weight418.99 g/mol
Exact Mass418.15
IUPAC Name(2R)-2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1
InChIInChI=1S/C22H27ClN2O2S/c1-3-14-24-22(27)20(4-2)25(15-17-10-8-9-13-19(17)23)21(26)16-28-18-11-6-5-7-12-18/h5-13,20H,3-4,14-16H2,1-2H3,(H,24,27)/t20-/m1/s1
InChIKeyLUACCGIECMWAJN-HXUWFJFHSA-N
XLogP4.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
CID 100563936
2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethylbutanamide
CID 132662494
2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide
CID 132621402
(2S)-2-[(2-chlorophenyl)methyl-propanoylamino]-N-propylbutanamide
CID 100570597
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100583758
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596535
(2S)-2-[(2-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylbutanamide
CID 100570768
(2S)-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
CID 100543431
2-[(2,6-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
CID 132676981
(2S)-2-[(2-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100570331
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564301
(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564312

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylbutanamide (CID 100563913) is (2R)-2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1.
What is the InChIKey of (2R)-2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylbutanamide?
The InChIKey is LUACCGIECMWAJN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27ClN2O2S/c1-3-14-24-22(27)20(4-2)25(15-17-10-8-9-13-19(17)23)21(26)16-28-18-11-6-5-7-12-18/h5-13,20H,3-4,14-16H2,1-2H3,(H,24,27)/t20-/m1/s1.
What are the key properties of (2R)-2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylbutanamide?
(2R)-2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylbutanamide has a molecular weight of 418.99 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100563913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).