2-[methyl(4-methylsulfanylbutyl)amino]butanoic acid

C10H21NO2S — CID 103090457

IUPAC2-[methyl(4-methylsulfanylbutyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)CCCCSC
InChIInChI=1S/C10H21NO2S/c1-4-9(10(12)13)11(2)7-5-6-8-14-3/h9H,4-8H2,1-3H3,(H,12,13)
InChIKeyOYPSFDQFTGSAOP-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.92
Rot. Bonds8

About 2-[methyl(4-methylsulfanylbutyl)amino]butanoic acid

2-[methyl(4-methylsulfanylbutyl)amino]butanoic acid (PubChem CID 103090457) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 2-[methyl(4-methylsulfanylbutyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl(4-methylsulfanylbutyl)amino]butanoic acid
PubChem CID103090457
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name2-[methyl(4-methylsulfanylbutyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)CCCCSC
InChIInChI=1S/C10H21NO2S/c1-4-9(10(12)13)11(2)7-5-6-8-14-3/h9H,4-8H2,1-3H3,(H,12,13)
InChIKeyOYPSFDQFTGSAOP-UHFFFAOYSA-N
XLogP1.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid
CID 22811822
2-[2-aminoethyl(methyl)amino]butanoic acid
CID 63654075
2-[(4-methoxy-4-oxobutyl)-methylamino]butanoic acid
CID 64661402
2-[dodecyl(methyl)amino]icosanoic acid
CID 139370856
2-[2-cyanoethyl(methyl)amino]butanoic acid
CID 43808967
2-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoic acid
CID 112661600
2-[formyl(methyl)amino]-5-methylsulfanylpentanoic acid
CID 103089381
2-[methyl(3-pyrazol-1-ylpropyl)amino]butanoic acid
CID 122566091
(2S)-2-[ethyl(octadecyl)amino]-4-methylsulfanylbutanoic acid
CID 150539121
2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid
CID 145086397
N,N-dimethyl-4-methylsulfanylbutan-1-amine
CID 54463978
6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexanoic acid
CID 112661582

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(4-methylsulfanylbutyl)amino]butanoic acid?
The IUPAC name of 2-[methyl(4-methylsulfanylbutyl)amino]butanoic acid (CID 103090457) is 2-[methyl(4-methylsulfanylbutyl)amino]butanoic acid.
What is the SMILES notation for 2-[methyl(4-methylsulfanylbutyl)amino]butanoic acid?
The canonical SMILES for 2-[methyl(4-methylsulfanylbutyl)amino]butanoic acid is CCC(C(=O)O)N(C)CCCCSC.
What is the InChIKey of 2-[methyl(4-methylsulfanylbutyl)amino]butanoic acid?
The InChIKey is OYPSFDQFTGSAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-4-9(10(12)13)11(2)7-5-6-8-14-3/h9H,4-8H2,1-3H3,(H,12,13).
What are the key properties of 2-[methyl(4-methylsulfanylbutyl)amino]butanoic acid?
2-[methyl(4-methylsulfanylbutyl)amino]butanoic acid has a molecular weight of 219.35 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(4-methylsulfanylbutyl)amino]butanoic acid is sourced from PubChem (CID 103090457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).