ethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate

C15H22ClNO3S — CID 59542951

IUPACethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate
SMILESCCOC(=O)CC[C@H](CSCc1ccc(OC)cc1)NCl
InChIInChI=1S/C15H22ClNO3S/c1-3-20-15(18)9-6-13(17-16)11-21-10-12-4-7-14(19-2)8-5-12/h4-5,7-8,13,17H,3,6,9-11H2,1-2H3/t13-/m1/s1
InChIKeyOGTHLWSFIJSRHN-CYBMUJFWSA-N
MW331.87 g/mol
LogP3.38
Rot. Bonds10

About ethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate

ethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate (PubChem CID 59542951) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is ethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate.

Molecular Properties

Compound Nameethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate
PubChem CID59542951
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Nameethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate
SMILESCCOC(=O)CC[C@H](CSCc1ccc(OC)cc1)NCl
InChIInChI=1S/C15H22ClNO3S/c1-3-20-15(18)9-6-13(17-16)11-21-10-12-4-7-14(19-2)8-5-12/h4-5,7-8,13,17H,3,6,9-11H2,1-2H3/t13-/m1/s1
InChIKeyOGTHLWSFIJSRHN-CYBMUJFWSA-N
XLogP3.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
CID 10859039
[(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate
CID 59543105
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride
CID 13273375
ethyl 3-[[2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]propanoate
CID 10041948
ethyl 4-[2-(4-methoxyphenyl)ethyl]-6-methylheptanoate
CID 11472279
tert-butyl N-[1-hydroxy-3-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]carbamate
CID 14539893
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-3-oxopentanoate
CID 139907167
2-[(4-methoxyphenyl)methylsulfanyl]-N-methylacetamide
CID 53279533
2-[(4-methoxyphenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 53279539
(2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 7009562

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate?
The IUPAC name of ethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate (CID 59542951) is ethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate.
What is the SMILES notation for ethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate?
The canonical SMILES for ethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate is CCOC(=O)CC[C@H](CSCc1ccc(OC)cc1)NCl.
What is the InChIKey of ethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate?
The InChIKey is OGTHLWSFIJSRHN-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-3-20-15(18)9-6-13(17-16)11-21-10-12-4-7-14(19-2)8-5-12/h4-5,7-8,13,17H,3,6,9-11H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate?
ethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate has a molecular weight of 331.87 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate is sourced from PubChem (CID 59542951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).