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

C18H24ClNO5S — CID 8578355

IUPACmethyl (2S,3S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)COC(=O)CCSc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C18H24ClNO5S/c1-4-12(2)17(18(23)24-3)20-15(21)11-25-16(22)9-10-26-14-7-5-13(19)6-8-14/h5-8,12,17H,4,9-11H2,1-3H3,(H,20,21)/t12-,17-/m0/s1
InChIKeyLNLIXUKPYASZNM-SJCJKPOMSA-N
MW401.91 g/mol
LogP3.07
Rot. Bonds10

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

methyl (2S,3S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-3-methylpentanoate (PubChem CID 8578355) has the molecular formula C18H24ClNO5S and a molecular weight of 401.91 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-3-methylpentanoate
PubChem CID8578355
Molecular FormulaC18H24ClNO5S
Molecular Weight401.91 g/mol
Exact Mass401.11
IUPAC Namemethyl (2S,3S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)COC(=O)CCSc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C18H24ClNO5S/c1-4-12(2)17(18(23)24-3)20-15(21)11-25-16(22)9-10-26-14-7-5-13(19)6-8-14/h5-8,12,17H,4,9-11H2,1-3H3,(H,20,21)/t12-,17-/m0/s1
InChIKeyLNLIXUKPYASZNM-SJCJKPOMSA-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 (2S,3S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

methyl (2R)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate
CID 8578350
methyl (2R,3R)-2-[[2-[2-(4-chlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate
CID 9229352
methyl (2R,3S)-2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]-3-methylpentanoate
CID 9229423
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-chlorobenzoate
CID 18200968
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid
CID 61172556
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7841039
methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate
CID 43404111
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8642318
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 18202404
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 8578363
methyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate
CID 9203213
methyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate
CID 61031463

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-3-methylpentanoate (CID 8578355) is methyl (2S,3S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)COC(=O)CCSc1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-3-methylpentanoate?
The InChIKey is LNLIXUKPYASZNM-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H24ClNO5S/c1-4-12(2)17(18(23)24-3)20-15(21)11-25-16(22)9-10-26-14-7-5-13(19)6-8-14/h5-8,12,17H,4,9-11H2,1-3H3,(H,20,21)/t12-,17-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-3-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,3S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 8578355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).