2-[2-(3,3-dimethylbutanoylamino)ethylsulfanyl]acetic acid

C10H19NO3S — CID 115731468

IUPAC2-[2-(3,3-dimethylbutanoylamino)ethylsulfanyl]acetic acid
SMILESCC(C)(C)CC(=O)NCCSCC(=O)O
InChIInChI=1S/C10H19NO3S/c1-10(2,3)6-8(12)11-4-5-15-7-9(13)14/h4-7H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyDYCJRENNZDLFHH-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.36
Rot. Bonds6

About 2-[2-(3,3-dimethylbutanoylamino)ethylsulfanyl]acetic acid

2-[2-(3,3-dimethylbutanoylamino)ethylsulfanyl]acetic acid (PubChem CID 115731468) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 2-[2-(3,3-dimethylbutanoylamino)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,3-dimethylbutanoylamino)ethylsulfanyl]acetic acid
PubChem CID115731468
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name2-[2-(3,3-dimethylbutanoylamino)ethylsulfanyl]acetic acid
SMILESCC(C)(C)CC(=O)NCCSCC(=O)O
InChIInChI=1S/C10H19NO3S/c1-10(2,3)6-8(12)11-4-5-15-7-9(13)14/h4-7H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyDYCJRENNZDLFHH-UHFFFAOYSA-N
XLogP1.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.36
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

2-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 115731477
2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 115731527
2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241844
2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid
CID 115731510
2-[2-[3-(oxan-4-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119242709
2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid
CID 120526672
3,3-dimethyl-N-(3-methylbutyl)butanamide
CID 4634731
5-[2-[3-(3,3-dimethylbutylamino)propanoylamino]ethylsulfanyl]-3,3-dimethylpentanoic acid
CID 57211881
2-[2-[[2-(4-butylphenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242608
2-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]ethylsulfanyl]acetic acid
CID 120526564
2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241879
(2S)-2-amino-4-(3,3-dimethylbutanoylamino)butanoic acid
CID 88580674

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethylbutanoylamino)ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(3,3-dimethylbutanoylamino)ethylsulfanyl]acetic acid (CID 115731468) is 2-[2-(3,3-dimethylbutanoylamino)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(3,3-dimethylbutanoylamino)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(3,3-dimethylbutanoylamino)ethylsulfanyl]acetic acid is CC(C)(C)CC(=O)NCCSCC(=O)O.
What is the InChIKey of 2-[2-(3,3-dimethylbutanoylamino)ethylsulfanyl]acetic acid?
The InChIKey is DYCJRENNZDLFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-10(2,3)6-8(12)11-4-5-15-7-9(13)14/h4-7H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-[2-(3,3-dimethylbutanoylamino)ethylsulfanyl]acetic acid?
2-[2-(3,3-dimethylbutanoylamino)ethylsulfanyl]acetic acid has a molecular weight of 233.33 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethylbutanoylamino)ethylsulfanyl]acetic acid is sourced from PubChem (CID 115731468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).