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

C15H20ClNO3S — CID 43423735

IUPACmethyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)CSc1ccccc1Cl)C(=O)OC
InChIInChI=1S/C15H20ClNO3S/c1-4-9-15(2,14(19)20-3)17-13(18)10-21-12-8-6-5-7-11(12)16/h5-8H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyNUYMWIKACLPHDM-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.28
Rot. Bonds7

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

methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2-methylpentanoate (PubChem CID 43423735) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2-methylpentanoate
PubChem CID43423735
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Namemethyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)CSc1ccccc1Cl)C(=O)OC
InChIInChI=1S/C15H20ClNO3S/c1-4-9-15(2,14(19)20-3)17-13(18)10-21-12-8-6-5-7-11(12)16/h5-8H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyNUYMWIKACLPHDM-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-methyl (1R,2S)-1-acetamido-2-phenylsulfanylcyclobutane-1-carboxylate
CID 101842121
trans-methyl (1R,2R)-1-acetamido-2-phenylsulfanylcyclobutane-1-carboxylate
CID 101842123
Methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate
CID 43423731
Methyl 2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate
CID 43431442
Methyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoate
CID 60433319
Methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate
CID 134034513
Methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoate
CID 134034526
Methyl 1-[[2-(2-chlorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylate
CID 32471149
Methyl 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-2-methylpropanoate
CID 4387327
methyl (2S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate
CID 8578349
methyl (2R)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate
CID 8578350
methyl (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 9011932

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2-methylpentanoate?
The IUPAC name of methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2-methylpentanoate (CID 43423735) is methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2-methylpentanoate is CCCC(C)(NC(=O)CSc1ccccc1Cl)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2-methylpentanoate?
The InChIKey is NUYMWIKACLPHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-4-9-15(2,14(19)20-3)17-13(18)10-21-12-8-6-5-7-11(12)16/h5-8H,4,9-10H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2-methylpentanoate?
methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2-methylpentanoate has a molecular weight of 329.85 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2-methylpentanoate is sourced from PubChem (CID 43423735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).