2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoic acid

C14H29NO2S — CID 107756173

IUPAC2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)SCCC(C)C)C(=O)O
InChIInChI=1S/C14H29NO2S/c1-6-8-15-14(5,13(16)17)10-12(4)18-9-7-11(2)3/h11-12,15H,6-10H2,1-5H3,(H,16,17)
InChIKeyWXMQBNLPYXUISI-UHFFFAOYSA-N
MW275.46 g/mol
LogP3.39
Rot. Bonds10

About 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoic acid

2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoic acid (PubChem CID 107756173) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoic acid
PubChem CID107756173
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Name2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)SCCC(C)C)C(=O)O
InChIInChI=1S/C14H29NO2S/c1-6-8-15-14(5,13(16)17)10-12(4)18-9-7-11(2)3/h11-12,15H,6-10H2,1-5H3,(H,16,17)
InChIKeyWXMQBNLPYXUISI-UHFFFAOYSA-N
XLogP3.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate
CID 107756340
2-methyl-4-methylsulfanyl-2-(propylamino)pentanoic acid
CID 64712091
2-methyl-2-(propylamino)-4-propylsulfanylpentanamide
CID 64711997
2-methyl-4-[methyl(2-methylpropyl)amino]-2-(propylamino)pentanoic acid
CID 64725842
2-methyl-4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)pentanoic acid
CID 64702935
4-ethylsulfanyl-2-methyl-2-(propylamino)pentanamide
CID 64710629
methyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate
CID 64710823
methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate
CID 107756143
2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid
CID 107782178
2-methyl-2-(3-methylbutylamino)pentanoic acid
CID 43619536
4-[ethyl(methyl)amino]-2-methyl-2-(propylamino)pentanoic acid
CID 64727424
4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 64710033

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoic acid?
The IUPAC name of 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoic acid (CID 107756173) is 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoic acid?
The canonical SMILES for 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoic acid is CCCNC(C)(CC(C)SCCC(C)C)C(=O)O.
What is the InChIKey of 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoic acid?
The InChIKey is WXMQBNLPYXUISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-6-8-15-14(5,13(16)17)10-12(4)18-9-7-11(2)3/h11-12,15H,6-10H2,1-5H3,(H,16,17).
What are the key properties of 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoic acid?
2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoic acid has a molecular weight of 275.46 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoic acid is sourced from PubChem (CID 107756173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).