methyl 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanoate

C14H17Cl2NO3S — CID 134021321

IUPACmethyl 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2NO3S/c1-20-14(19)3-2-6-17-13(18)9-21-8-10-4-5-11(15)7-12(10)16/h4-5,7H,2-3,6,8-9H2,1H3,(H,17,18)
InChIKeyHVCUZSZVZBUZPW-UHFFFAOYSA-N
MW350.27 g/mol
LogP3.30
Rot. Bonds8

About methyl 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanoate

methyl 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanoate (PubChem CID 134021321) has the molecular formula C14H17Cl2NO3S and a molecular weight of 350.27 g/mol. Its IUPAC name is methyl 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanoate
PubChem CID134021321
Molecular FormulaC14H17Cl2NO3S
Molecular Weight350.27 g/mol
Exact Mass349.03
IUPAC Namemethyl 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2NO3S/c1-20-14(19)3-2-6-17-13(18)9-21-8-10-4-5-11(15)7-12(10)16/h4-5,7H,2-3,6,8-9H2,1H3,(H,17,18)
InChIKeyHVCUZSZVZBUZPW-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoate
CID 134026477
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(methylamino)propyl]acetamide
CID 119431045
6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 119219944
N-(cyclobutylmethyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]acetamide
CID 60578541
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 134058084
methyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111720533
3-(2,4-dichlorophenyl)-N-(3-methoxypropyl)propanamide
CID 94001130
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119225359
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenyl)acetamide
CID 100554672
2-(4-chlorophenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 2290637
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132738539

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanoate (CID 134021321) is methyl 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanoate?
The InChIKey is HVCUZSZVZBUZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3S/c1-20-14(19)3-2-6-17-13(18)9-21-8-10-4-5-11(15)7-12(10)16/h4-5,7H,2-3,6,8-9H2,1H3,(H,17,18).
What are the key properties of methyl 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanoate?
methyl 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanoate has a molecular weight of 350.27 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanoate is sourced from PubChem (CID 134021321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).