2-methyl-6-(3-methylcyclohexyl)sulfanyl-2-(propylamino)hexanoic acid

C17H33NO2S — CID 63466029

IUPAC2-methyl-6-(3-methylcyclohexyl)sulfanyl-2-(propylamino)hexanoic acid
SMILESCCCNC(C)(CCCCSC1CCCC(C)C1)C(=O)O
InChIInChI=1S/C17H33NO2S/c1-4-11-18-17(3,16(19)20)10-5-6-12-21-15-9-7-8-14(2)13-15/h14-15,18H,4-13H2,1-3H3,(H,19,20)
InChIKeyCRZLTLQHBVRTTN-UHFFFAOYSA-N
MW315.52 g/mol
LogP4.31
Rot. Bonds10

About 2-methyl-6-(3-methylcyclohexyl)sulfanyl-2-(propylamino)hexanoic acid

2-methyl-6-(3-methylcyclohexyl)sulfanyl-2-(propylamino)hexanoic acid (PubChem CID 63466029) has the molecular formula C17H33NO2S and a molecular weight of 315.52 g/mol. Its IUPAC name is 2-methyl-6-(3-methylcyclohexyl)sulfanyl-2-(propylamino)hexanoic acid.

Molecular Properties

Compound Name2-methyl-6-(3-methylcyclohexyl)sulfanyl-2-(propylamino)hexanoic acid
PubChem CID63466029
Molecular FormulaC17H33NO2S
Molecular Weight315.52 g/mol
Exact Mass315.22
IUPAC Name2-methyl-6-(3-methylcyclohexyl)sulfanyl-2-(propylamino)hexanoic acid
SMILESCCCNC(C)(CCCCSC1CCCC(C)C1)C(=O)O
InChIInChI=1S/C17H33NO2S/c1-4-11-18-17(3,16(19)20)10-5-6-12-21-15-9-7-8-14(2)13-15/h14-15,18H,4-13H2,1-3H3,(H,19,20)
InChIKeyCRZLTLQHBVRTTN-UHFFFAOYSA-N
XLogP4.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 54.31
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

2-(ethylamino)-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid
CID 62720486
2-methyl-6-(3-methylcyclohexyl)sulfanyl-2-(propylamino)hexan-1-ol
CID 64807359
2-methyl-2-(methylamino)-6-(3-methylcyclohexyl)sulfanylhexanamide
CID 62720840
2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile
CID 55111275
2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoic acid
CID 62721377
2-(ethylamino)-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanoic acid
CID 55111510
6-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylhexanoic acid
CID 63115953
N-methyl-3-(3-methylcyclohexyl)sulfanylpropan-1-amine
CID 62720477
4-(3-methylcyclohexyl)sulfanyl-N-propan-2-ylbutan-1-amine
CID 62723006
N-(2-methoxyethyl)-4-(3-methylcyclohexyl)sulfanylbutan-1-amine
CID 55111698
4-(3-methylcyclohexyl)sulfanyl-2-(propylamino)butanamide
CID 63035288
ethyl 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 62723180

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methylcyclohexyl)sulfanyl-2-(propylamino)hexanoic acid?
The IUPAC name of 2-methyl-6-(3-methylcyclohexyl)sulfanyl-2-(propylamino)hexanoic acid (CID 63466029) is 2-methyl-6-(3-methylcyclohexyl)sulfanyl-2-(propylamino)hexanoic acid.
What is the SMILES notation for 2-methyl-6-(3-methylcyclohexyl)sulfanyl-2-(propylamino)hexanoic acid?
The canonical SMILES for 2-methyl-6-(3-methylcyclohexyl)sulfanyl-2-(propylamino)hexanoic acid is CCCNC(C)(CCCCSC1CCCC(C)C1)C(=O)O.
What is the InChIKey of 2-methyl-6-(3-methylcyclohexyl)sulfanyl-2-(propylamino)hexanoic acid?
The InChIKey is CRZLTLQHBVRTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2S/c1-4-11-18-17(3,16(19)20)10-5-6-12-21-15-9-7-8-14(2)13-15/h14-15,18H,4-13H2,1-3H3,(H,19,20).
What are the key properties of 2-methyl-6-(3-methylcyclohexyl)sulfanyl-2-(propylamino)hexanoic acid?
2-methyl-6-(3-methylcyclohexyl)sulfanyl-2-(propylamino)hexanoic acid has a molecular weight of 315.52 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methylcyclohexyl)sulfanyl-2-(propylamino)hexanoic acid is sourced from PubChem (CID 63466029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).