methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate

C16H24ClNO2S — CID 114791654

IUPACmethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate
SMILESCCCNC(C)(CCSCc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C16H24ClNO2S/c1-4-10-18-16(2,15(19)20-3)9-11-21-12-13-5-7-14(17)8-6-13/h5-8,18H,4,9-12H2,1-3H3
InChIKeyVFFDHGBQARYYSN-UHFFFAOYSA-N
MW329.89 g/mol
LogP3.89
Rot. Bonds9

About methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate

methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate (PubChem CID 114791654) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate
PubChem CID114791654
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC Namemethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate
SMILESCCCNC(C)(CCSCc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C16H24ClNO2S/c1-4-10-18-16(2,15(19)20-3)9-11-21-12-13-5-7-14(17)8-6-13/h5-8,18H,4,9-12H2,1-3H3
InChIKeyVFFDHGBQARYYSN-UHFFFAOYSA-N
XLogP3.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.89
LogP ≤ 53.89
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

3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid
CID 114791793
methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate
CID 107756143
methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
CID 114791697
ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 114791726
methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate
CID 103289736
methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-methylpropanoate
CID 114791658
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-methylpentanoate
CID 43423685
3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid
CID 114791848
5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 114791822
4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid
CID 62647548
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid
CID 79792860
methyl 2-methyl-2-(propylamino)octanoate
CID 60796900

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate?
The IUPAC name of methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate (CID 114791654) is methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate.
What is the SMILES notation for methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate?
The canonical SMILES for methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate is CCCNC(C)(CCSCc1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate?
The InChIKey is VFFDHGBQARYYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2S/c1-4-10-18-16(2,15(19)20-3)9-11-21-12-13-5-7-14(17)8-6-13/h5-8,18H,4,9-12H2,1-3H3.
What are the key properties of methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate?
methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate has a molecular weight of 329.89 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate is sourced from PubChem (CID 114791654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).