3,3-dimethyl-2-(3-methylsulfanylbutylcarbamoyl)butanoic acid

C12H23NO3S — CID 116537516

IUPAC3,3-dimethyl-2-(3-methylsulfanylbutylcarbamoyl)butanoic acid
SMILESCSC(C)CCNC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H23NO3S/c1-8(17-5)6-7-13-10(14)9(11(15)16)12(2,3)4/h8-9H,6-7H2,1-5H3,(H,13,14)(H,15,16)
InChIKeyWBOXDYQMASEDML-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.99
Rot. Bonds6

About 3,3-dimethyl-2-(3-methylsulfanylbutylcarbamoyl)butanoic acid

3,3-dimethyl-2-(3-methylsulfanylbutylcarbamoyl)butanoic acid (PubChem CID 116537516) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 3,3-dimethyl-2-(3-methylsulfanylbutylcarbamoyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(3-methylsulfanylbutylcarbamoyl)butanoic acid
PubChem CID116537516
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name3,3-dimethyl-2-(3-methylsulfanylbutylcarbamoyl)butanoic acid
SMILESCSC(C)CCNC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H23NO3S/c1-8(17-5)6-7-13-10(14)9(11(15)16)12(2,3)4/h8-9H,6-7H2,1-5H3,(H,13,14)(H,15,16)
InChIKeyWBOXDYQMASEDML-UHFFFAOYSA-N
XLogP1.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid
CID 104867026
3,3-dimethyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]butanoic acid
CID 116537453
3,3-dimethyl-2-(1-methylsulfanylpropan-2-ylcarbamoyl)butanoic acid
CID 116537490
2-amino-N-(3-methylsulfanylbutyl)acetamide
CID 115734039
(2S)-2-amino-N-(3-methylsulfanylbutyl)pentanamide
CID 107570665
2-(3-methoxypropylcarbamoyl)-3,3-dimethylbutanoic acid
CID 116536707
N'-tert-butyl-N-(3-methylsulfanylbutyl)pentanediamide
CID 134403497
ethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate
CID 116537631
(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfanylbutyl)butanamide
CID 103796215
3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid
CID 116537377
3-[ethyl(3-methylsulfanylbutylcarbamoyl)amino]-2-methylpropanoic acid
CID 113494161
2-(aminomethyl)-4-methyl-N-(3-methylsulfanylbutyl)pentanamide
CID 115739021

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(3-methylsulfanylbutylcarbamoyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(3-methylsulfanylbutylcarbamoyl)butanoic acid (CID 116537516) is 3,3-dimethyl-2-(3-methylsulfanylbutylcarbamoyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(3-methylsulfanylbutylcarbamoyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(3-methylsulfanylbutylcarbamoyl)butanoic acid is CSC(C)CCNC(=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-(3-methylsulfanylbutylcarbamoyl)butanoic acid?
The InChIKey is WBOXDYQMASEDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-8(17-5)6-7-13-10(14)9(11(15)16)12(2,3)4/h8-9H,6-7H2,1-5H3,(H,13,14)(H,15,16).
What are the key properties of 3,3-dimethyl-2-(3-methylsulfanylbutylcarbamoyl)butanoic acid?
3,3-dimethyl-2-(3-methylsulfanylbutylcarbamoyl)butanoic acid has a molecular weight of 261.39 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(3-methylsulfanylbutylcarbamoyl)butanoic acid is sourced from PubChem (CID 116537516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).