2,2-dimethyl-3-[[2-(3-methylbutylsulfanyl)acetyl]amino]propanoic acid

C12H23NO3S — CID 119249698

IUPAC2,2-dimethyl-3-[[2-(3-methylbutylsulfanyl)acetyl]amino]propanoic acid
SMILESCC(C)CCSCC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-9(2)5-6-17-7-10(14)13-8-12(3,4)11(15)16/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyDOGXGCXRNRUBBV-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.99
Rot. Bonds8

About 2,2-dimethyl-3-[[2-(3-methylbutylsulfanyl)acetyl]amino]propanoic acid

2,2-dimethyl-3-[[2-(3-methylbutylsulfanyl)acetyl]amino]propanoic acid (PubChem CID 119249698) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[2-(3-methylbutylsulfanyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[2-(3-methylbutylsulfanyl)acetyl]amino]propanoic acid
PubChem CID119249698
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name2,2-dimethyl-3-[[2-(3-methylbutylsulfanyl)acetyl]amino]propanoic acid
SMILESCC(C)CCSCC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-9(2)5-6-17-7-10(14)13-8-12(3,4)11(15)16/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyDOGXGCXRNRUBBV-UHFFFAOYSA-N
XLogP1.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-3-[[2-(3-methylbutylsulfanyl)acetyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-amino-2-methylpropan-2-yl)-2-(3-methylbutylsulfanyl)acetamide;hydrochloride
CID 119524067
4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid
CID 119188306
2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid
CID 115731057
2,2-dimethyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 113307726
3-(3-methoxybutanoylamino)-2,2-dimethylpropanoic acid
CID 115910002
N-(2-hydroxy-2,4-dimethylpentyl)-2-(2-methoxyethylsulfanyl)acetamide
CID 66179365
4-hydroxy-2,2-dimethylbutanoic acid;N-(3-methylbutyl)-2-methylsulfanylacetamide
CID 144656184
N-[3-(aminomethyl)pentan-3-yl]-2-(3-methylbutylsulfanyl)acetamide
CID 119571110
2-(3-methylbutylsulfanyl)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 107752798
2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104570038
3-(2-aminopropanoylamino)-2,2-dimethylpropanoic acid
CID 115427893
2-hydroxy-2-methyl-3-(3-methylbutylsulfanyl)propanoic acid
CID 107746438

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[2-(3-methylbutylsulfanyl)acetyl]amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[2-(3-methylbutylsulfanyl)acetyl]amino]propanoic acid (CID 119249698) is 2,2-dimethyl-3-[[2-(3-methylbutylsulfanyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[2-(3-methylbutylsulfanyl)acetyl]amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[2-(3-methylbutylsulfanyl)acetyl]amino]propanoic acid is CC(C)CCSCC(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[[2-(3-methylbutylsulfanyl)acetyl]amino]propanoic acid?
The InChIKey is DOGXGCXRNRUBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-9(2)5-6-17-7-10(14)13-8-12(3,4)11(15)16/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2,2-dimethyl-3-[[2-(3-methylbutylsulfanyl)acetyl]amino]propanoic acid?
2,2-dimethyl-3-[[2-(3-methylbutylsulfanyl)acetyl]amino]propanoic acid has a molecular weight of 261.39 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[2-(3-methylbutylsulfanyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119249698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).