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

C18H24ClNO5S — CID 8578349

IUPACmethyl (2S)-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-/m0/s1
InChIKeyKXZRXCKBTLICCV-HNNXBMFYSA-N
MW401.91 g/mol
LogP3.07
Rot. Bonds10

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

methyl (2S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate (PubChem CID 8578349) has the molecular formula C18H24ClNO5S and a molecular weight of 401.91 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate
PubChem CID8578349
Molecular FormulaC18H24ClNO5S
Molecular Weight401.91 g/mol
Exact Mass401.11
IUPAC Namemethyl (2S)-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-/m0/s1
InChIKeyKXZRXCKBTLICCV-HNNXBMFYSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate (CID 8578349) is methyl (2S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-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 (2S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate?
The InChIKey is KXZRXCKBTLICCV-HNNXBMFYSA-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-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate?
methyl (2S)-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 (2S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 8578349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).