5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid

C16H24ClNO2S — CID 114791822

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(C)(CCCSCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H24ClNO2S/c1-12(2)18-16(3,15(19)20)9-4-10-21-11-13-5-7-14(17)8-6-13/h5-8,12,18H,4,9-11H2,1-3H3,(H,19,20)
InChIKeyPCYDRXKMWNQBHA-UHFFFAOYSA-N
MW329.89 g/mol
LogP4.19
Rot. Bonds9

About 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid

5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid (PubChem CID 114791822) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
PubChem CID114791822
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(C)(CCCSCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H24ClNO2S/c1-12(2)18-16(3,15(19)20)9-4-10-21-11-13-5-7-14(17)8-6-13/h5-8,12,18H,4,9-11H2,1-3H3,(H,19,20)
InChIKeyPCYDRXKMWNQBHA-UHFFFAOYSA-N
XLogP4.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.89
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butan-1-ol
CID 114792920
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
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid
CID 79792860
4-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 63467093
3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid
CID 114790011
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 61261362
3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid
CID 114791793
4-[(4-chlorophenyl)methylsulfanyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid
CID 70486056
1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene
CID 86059258
5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 66138640
methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate
CID 114791654

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid (CID 114791822) is 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid is CC(C)NC(C)(CCCSCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is PCYDRXKMWNQBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2S/c1-12(2)18-16(3,15(19)20)9-4-10-21-11-13-5-7-14(17)8-6-13/h5-8,12,18H,4,9-11H2,1-3H3,(H,19,20).
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid?
5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 329.89 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 114791822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).