2-(methylamino)-4-(2-methylbutylsulfanyl)butanoic acid

C10H21NO2S — CID 107756090

IUPAC2-(methylamino)-4-(2-methylbutylsulfanyl)butanoic acid
SMILESCCC(C)CSCCC(NC)C(=O)O
InChIInChI=1S/C10H21NO2S/c1-4-8(2)7-14-6-5-9(11-3)10(12)13/h8-9,11H,4-7H2,1-3H3,(H,12,13)
InChIKeyWTCLJZOHEURLTB-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.83
Rot. Bonds8

About 2-(methylamino)-4-(2-methylbutylsulfanyl)butanoic acid

2-(methylamino)-4-(2-methylbutylsulfanyl)butanoic acid (PubChem CID 107756090) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 2-(methylamino)-4-(2-methylbutylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(methylamino)-4-(2-methylbutylsulfanyl)butanoic acid
PubChem CID107756090
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name2-(methylamino)-4-(2-methylbutylsulfanyl)butanoic acid
SMILESCCC(C)CSCCC(NC)C(=O)O
InChIInChI=1S/C10H21NO2S/c1-4-8(2)7-14-6-5-9(11-3)10(12)13/h8-9,11H,4-7H2,1-3H3,(H,12,13)
InChIKeyWTCLJZOHEURLTB-UHFFFAOYSA-N
XLogP1.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.83
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

(2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride
CID 173356082
(2R,4S)-4-methyl-2-(methylamino)hexanoic acid
CID 59874884
2-(methylamino)-4-(2-methylbutylsulfanyl)butan-1-ol
CID 107764835
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
3-(2-methylbutylsulfanyl)propanoic acid
CID 62105843
(2R)-2-(methylamino)pentanoic acid
CID 15677248
4-butan-2-ylsulfanyl-2-(methylamino)butanamide
CID 63034115
ethane;2-(methylamino)butanoic acid
CID 91558033
6-methyl-2-(methylamino)heptanoic acid
CID 91290146
3-(3-methylbutylsulfanyl)-2-(propylamino)propanoic acid
CID 107756351
(2R)-2-(methylamino)-3-methylsulfanylpropanoic acid
CID 5288874
2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 55143408

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-(2-methylbutylsulfanyl)butanoic acid?
The IUPAC name of 2-(methylamino)-4-(2-methylbutylsulfanyl)butanoic acid (CID 107756090) is 2-(methylamino)-4-(2-methylbutylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(methylamino)-4-(2-methylbutylsulfanyl)butanoic acid?
The canonical SMILES for 2-(methylamino)-4-(2-methylbutylsulfanyl)butanoic acid is CCC(C)CSCCC(NC)C(=O)O.
What is the InChIKey of 2-(methylamino)-4-(2-methylbutylsulfanyl)butanoic acid?
The InChIKey is WTCLJZOHEURLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-4-8(2)7-14-6-5-9(11-3)10(12)13/h8-9,11H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 2-(methylamino)-4-(2-methylbutylsulfanyl)butanoic acid?
2-(methylamino)-4-(2-methylbutylsulfanyl)butanoic acid has a molecular weight of 219.35 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-(2-methylbutylsulfanyl)butanoic acid is sourced from PubChem (CID 107756090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).