4-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid

C17H27NO2S — CID 64709700

IUPAC4-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCc1ccc(SC(C)CC(C)(NC(C)C)C(=O)O)c(C)c1
InChIInChI=1S/C17H27NO2S/c1-11(2)18-17(6,16(19)20)10-14(5)21-15-8-7-12(3)9-13(15)4/h7-9,11,14,18H,10H2,1-6H3,(H,19,20)
InChIKeyCPTJPRPZNRXDEK-UHFFFAOYSA-N
MW309.48 g/mol
LogP4.02
Rot. Bonds7

About 4-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid

4-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid (PubChem CID 64709700) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid
PubChem CID64709700
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name4-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCc1ccc(SC(C)CC(C)(NC(C)C)C(=O)O)c(C)c1
InChIInChI=1S/C17H27NO2S/c1-11(2)18-17(6,16(19)20)10-14(5)21-15-8-7-12(3)9-13(15)4/h7-9,11,14,18H,10H2,1-6H3,(H,19,20)
InChIKeyCPTJPRPZNRXDEK-UHFFFAOYSA-N
XLogP4.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanamide
CID 64709114
2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid
CID 64711047
4-(2,5-dimethylphenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
CID 64711087
4-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanamide
CID 64710913
2-methyl-4-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 107755844
4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 107771716
N-[2-(2,4-dimethylphenyl)sulfanylpropyl]cyclopropanamine
CID 62583351
4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
CID 64709839
3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid
CID 117034735
methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64704927
5-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 63465122
2-[(2,4-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79793464

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 4-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid (CID 64709700) is 4-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 4-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 4-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid is Cc1ccc(SC(C)CC(C)(NC(C)C)C(=O)O)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is CPTJPRPZNRXDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-11(2)18-17(6,16(19)20)10-14(5)21-15-8-7-12(3)9-13(15)4/h7-9,11,14,18H,10H2,1-6H3,(H,19,20).
What are the key properties of 4-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid?
4-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 309.48 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 64709700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).