methyl (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methylpentanoate

C15H20ClNO3S — CID 9011932

IUPACmethyl (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO3S/c1-10(2)8-13(15(19)20-3)17-14(18)9-21-12-6-4-11(16)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyHWYJAEMIIVZJJO-ZDUSSCGKSA-N
MW329.85 g/mol
LogP3.14
Rot. Bonds7

About methyl (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methylpentanoate

methyl (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methylpentanoate (PubChem CID 9011932) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methylpentanoate
PubChem CID9011932
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Namemethyl (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO3S/c1-10(2)8-13(15(19)20-3)17-14(18)9-21-12-6-4-11(16)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyHWYJAEMIIVZJJO-ZDUSSCGKSA-N
XLogP3.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methylpentanoate (CID 9011932) is methyl (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methylpentanoate?
The InChIKey is HWYJAEMIIVZJJO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-10(2)8-13(15(19)20-3)17-14(18)9-21-12-6-4-11(16)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,17,18)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methylpentanoate has a molecular weight of 329.85 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 9011932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).