2-ethyl-2-(methylamino)-5-(4-propan-2-ylphenyl)sulfanylpentanoic acid

C17H27NO2S — CID 106807340

IUPAC2-ethyl-2-(methylamino)-5-(4-propan-2-ylphenyl)sulfanylpentanoic acid
SMILESCCC(CCCSc1ccc(C(C)C)cc1)(NC)C(=O)O
InChIInChI=1S/C17H27NO2S/c1-5-17(18-4,16(19)20)11-6-12-21-15-9-7-14(8-10-15)13(2)3/h7-10,13,18H,5-6,11-12H2,1-4H3,(H,19,20)
InChIKeyBAJDYJQUXHYDFF-UHFFFAOYSA-N
MW309.48 g/mol
LogP4.14
Rot. Bonds9

About 2-ethyl-2-(methylamino)-5-(4-propan-2-ylphenyl)sulfanylpentanoic acid

2-ethyl-2-(methylamino)-5-(4-propan-2-ylphenyl)sulfanylpentanoic acid (PubChem CID 106807340) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is 2-ethyl-2-(methylamino)-5-(4-propan-2-ylphenyl)sulfanylpentanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(methylamino)-5-(4-propan-2-ylphenyl)sulfanylpentanoic acid
PubChem CID106807340
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name2-ethyl-2-(methylamino)-5-(4-propan-2-ylphenyl)sulfanylpentanoic acid
SMILESCCC(CCCSc1ccc(C(C)C)cc1)(NC)C(=O)O
InChIInChI=1S/C17H27NO2S/c1-5-17(18-4,16(19)20)11-6-12-21-15-9-7-14(8-10-15)13(2)3/h7-10,13,18H,5-6,11-12H2,1-4H3,(H,19,20)
InChIKeyBAJDYJQUXHYDFF-UHFFFAOYSA-N
XLogP4.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.14
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

5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807590
5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807484
2-ethyl-2-(methylamino)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 106807369
6-(4-propan-2-ylphenyl)sulfanylhexan-3-one
CID 106802206
2-ethyl-2-(methylamino)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoic acid
CID 106807413
1-(4-methylpentylsulfanyl)-4-propan-2-ylbenzene
CID 22891048
6-(4-propan-2-ylphenyl)sulfanylhexan-2-one
CID 43794030
5-[(3-chloro-2-pyridinyl)sulfanyl]-2-ethyl-2-(propan-2-ylamino)pentanoic acid
CID 106807586
5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807405
2-ethyl-5-(2-methylphenyl)sulfanyl-2-(propylamino)pentanoic acid
CID 106807412
2-ethyl-2-(methylamino)-5-(N-methylanilino)pentanoic acid
CID 106805637
N-propan-2-yl-3-(4-propan-2-ylphenyl)sulfanylpropan-1-amine
CID 61386053

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(methylamino)-5-(4-propan-2-ylphenyl)sulfanylpentanoic acid?
The IUPAC name of 2-ethyl-2-(methylamino)-5-(4-propan-2-ylphenyl)sulfanylpentanoic acid (CID 106807340) is 2-ethyl-2-(methylamino)-5-(4-propan-2-ylphenyl)sulfanylpentanoic acid.
What is the SMILES notation for 2-ethyl-2-(methylamino)-5-(4-propan-2-ylphenyl)sulfanylpentanoic acid?
The canonical SMILES for 2-ethyl-2-(methylamino)-5-(4-propan-2-ylphenyl)sulfanylpentanoic acid is CCC(CCCSc1ccc(C(C)C)cc1)(NC)C(=O)O.
What is the InChIKey of 2-ethyl-2-(methylamino)-5-(4-propan-2-ylphenyl)sulfanylpentanoic acid?
The InChIKey is BAJDYJQUXHYDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-5-17(18-4,16(19)20)11-6-12-21-15-9-7-14(8-10-15)13(2)3/h7-10,13,18H,5-6,11-12H2,1-4H3,(H,19,20).
What are the key properties of 2-ethyl-2-(methylamino)-5-(4-propan-2-ylphenyl)sulfanylpentanoic acid?
2-ethyl-2-(methylamino)-5-(4-propan-2-ylphenyl)sulfanylpentanoic acid has a molecular weight of 309.48 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(methylamino)-5-(4-propan-2-ylphenyl)sulfanylpentanoic acid is sourced from PubChem (CID 106807340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).