methyl (2R)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate

C18H24ClNO5S — CID 8578350

IUPACmethyl (2R)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO5S/c1-12(2)10-15(18(23)24-3)20-16(21)11-25-17(22)8-9-26-14-6-4-13(19)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H,20,21)/t15-/m1/s1
InChIKeyKXZRXCKBTLICCV-OAHLLOKOSA-N
MW401.91 g/mol
LogP3.07
Rot. Bonds10

About methyl (2R)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate

methyl (2R)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate (PubChem CID 8578350) has the molecular formula C18H24ClNO5S and a molecular weight of 401.91 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate
PubChem CID8578350
Molecular FormulaC18H24ClNO5S
Molecular Weight401.91 g/mol
Exact Mass401.11
IUPAC Namemethyl (2R)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO5S/c1-12(2)10-15(18(23)24-3)20-16(21)11-25-17(22)8-9-26-14-6-4-13(19)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H,20,21)/t15-/m1/s1
InChIKeyKXZRXCKBTLICCV-OAHLLOKOSA-N
XLogP3.07
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2S,3S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-3-methylpentanoate
CID 8578355
methyl (2R)-2-[[2-[2-(4-chlorophenyl)acetyl]oxyacetyl]amino]-4-methylpentanoate
CID 9229346
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7841039
methyl (2S)-2-[[2-[2-(5-chloro-2-methoxyphenyl)acetyl]oxyacetyl]amino]-4-methylpentanoate
CID 8616671
methyl (2R)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]amino]pentanoate
CID 8578808
(2S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695335
[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 42976650
[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840800
methyl (2R)-2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]-4-methylpentanoate
CID 9202776
[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate
CID 16531163
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840796
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 8578363

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate (CID 8578350) is methyl (2R)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of methyl (2R)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate?
The InChIKey is KXZRXCKBTLICCV-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24ClNO5S/c1-12(2)10-15(18(23)24-3)20-16(21)11-25-17(22)8-9-26-14-6-4-13(19)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H,20,21)/t15-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate?
methyl (2R)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate has a molecular weight of 401.91 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 8578350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).