4-[(2-methyl-3-methylsulfanylpropyl)amino]butanoic acid

C9H19NO2S — CID 63966932

IUPAC4-[(2-methyl-3-methylsulfanylpropyl)amino]butanoic acid
SMILESCSCC(C)CNCCCC(=O)O
InChIInChI=1S/C9H19NO2S/c1-8(7-13-2)6-10-5-3-4-9(11)12/h8,10H,3-7H2,1-2H3,(H,11,12)
InChIKeyWHXUXQZZJPAWIW-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.44
Rot. Bonds8

About 4-[(2-methyl-3-methylsulfanylpropyl)amino]butanoic acid

4-[(2-methyl-3-methylsulfanylpropyl)amino]butanoic acid (PubChem CID 63966932) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 4-[(2-methyl-3-methylsulfanylpropyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-3-methylsulfanylpropyl)amino]butanoic acid
PubChem CID63966932
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name4-[(2-methyl-3-methylsulfanylpropyl)amino]butanoic acid
SMILESCSCC(C)CNCCCC(=O)O
InChIInChI=1S/C9H19NO2S/c1-8(7-13-2)6-10-5-3-4-9(11)12/h8,10H,3-7H2,1-2H3,(H,11,12)
InChIKeyWHXUXQZZJPAWIW-UHFFFAOYSA-N
XLogP1.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.44
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

4-(2-methylpropylamino)butanoic acid
CID 18071581
6-[(2-methyl-3-methylsulfanylpropyl)amino]-6-oxohexanoic acid
CID 63980810
6-[(2-methyl-3-methylsulfanylpropyl)amino]hexan-1-ol
CID 107703420
N-ethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]propanamide
CID 63967363
5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]-5-oxopentanoic acid
CID 63958104
N-(2-methyl-3-methylsulfanylpropyl)decan-1-amine
CID 63964733
N-(2-methyl-3-methylsulfanylpropyl)nonan-1-amine
CID 63964508
4-(3-carboxypropylamino)butanoic acid
CID 4072500
2-methyl-3-methylsulfanyl-N-propylpropan-1-amine
CID 63981278
5-(1-methylsulfanylpropan-2-ylamino)pentanoic acid
CID 103266088
3-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid
CID 63964847
2-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]butan-2-ol
CID 79356294

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3-methylsulfanylpropyl)amino]butanoic acid?
The IUPAC name of 4-[(2-methyl-3-methylsulfanylpropyl)amino]butanoic acid (CID 63966932) is 4-[(2-methyl-3-methylsulfanylpropyl)amino]butanoic acid.
What is the SMILES notation for 4-[(2-methyl-3-methylsulfanylpropyl)amino]butanoic acid?
The canonical SMILES for 4-[(2-methyl-3-methylsulfanylpropyl)amino]butanoic acid is CSCC(C)CNCCCC(=O)O.
What is the InChIKey of 4-[(2-methyl-3-methylsulfanylpropyl)amino]butanoic acid?
The InChIKey is WHXUXQZZJPAWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-8(7-13-2)6-10-5-3-4-9(11)12/h8,10H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 4-[(2-methyl-3-methylsulfanylpropyl)amino]butanoic acid?
4-[(2-methyl-3-methylsulfanylpropyl)amino]butanoic acid has a molecular weight of 205.32 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3-methylsulfanylpropyl)amino]butanoic acid is sourced from PubChem (CID 63966932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).