methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate

C13H16ClNO4S — CID 43407113

IUPACmethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO4S/c1-19-13(18)11(6-16)15-12(17)8-20-7-9-2-4-10(14)5-3-9/h2-5,11,16H,6-8H2,1H3,(H,15,17)
InChIKeyAQDVBCWILZNIFG-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.22
Rot. Bonds7

About methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate

methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate (PubChem CID 43407113) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate
PubChem CID43407113
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Namemethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO4S/c1-19-13(18)11(6-16)15-12(17)8-20-7-9-2-4-10(14)5-3-9/h2-5,11,16H,6-8H2,1H3,(H,15,17)
InChIKeyAQDVBCWILZNIFG-UHFFFAOYSA-N
XLogP1.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate with MolForge

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Related Compounds

methyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
CID 43407112
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
CID 80750189
ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate
CID 61343328
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 8552014
methyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-hydroxypropanoate
CID 43405682
methyl 2-[(4-chloro-2-hydroxybenzoyl)amino]-3-hydroxypropanoate
CID 43405857
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 92672507
2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 51146585
methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate
CID 9277750
methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate
CID 9277983
2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(3-sulfamoylphenyl)ethyl]acetamide
CID 51213542

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate (CID 43407113) is methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate?
The InChIKey is AQDVBCWILZNIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-19-13(18)11(6-16)15-12(17)8-20-7-9-2-4-10(14)5-3-9/h2-5,11,16H,6-8H2,1H3,(H,15,17).
What are the key properties of methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate?
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate has a molecular weight of 317.79 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 43407113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).