ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate

C14H18ClNO3S — CID 61343328

IUPACethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3S/c1-3-19-14(18)10(2)16-13(17)9-20-8-11-4-6-12(15)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyUPUYFVZBDILBPD-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.64
Rot. Bonds7

About ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate

ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate (PubChem CID 61343328) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate
PubChem CID61343328
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Nameethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3S/c1-3-19-14(18)10(2)16-13(17)9-20-8-11-4-6-12(15)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyUPUYFVZBDILBPD-UHFFFAOYSA-N
XLogP2.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate
CID 47368145
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate
CID 43407113
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]-N-propan-2-ylacetamide
CID 24657890
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
ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate
CID 20542836
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
CID 80750189
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60638078
2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103722948
N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 40613910
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 8552014
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid
CID 79792860

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate?
The IUPAC name of ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate (CID 61343328) is ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate is CCOC(=O)C(C)NC(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate?
The InChIKey is UPUYFVZBDILBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-3-19-14(18)10(2)16-13(17)9-20-8-11-4-6-12(15)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate?
ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate has a molecular weight of 315.82 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate is sourced from PubChem (CID 61343328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).