4-amino-3,3-dimethyl-2-sulfanylbutanoic acid

C6H13NO2S — CID 154153268

IUPAC4-amino-3,3-dimethyl-2-sulfanylbutanoic acid
SMILESCC(C)(CN)C(S)C(=O)O
InChIInChI=1S/C6H13NO2S/c1-6(2,3-7)4(10)5(8)9/h4,10H,3,7H2,1-2H3,(H,8,9)
InChIKeyPNYFPJWWYKCIGX-UHFFFAOYSA-N
MW163.24 g/mol
LogP0.35
Rot. Bonds3

About 4-amino-3,3-dimethyl-2-sulfanylbutanoic acid

4-amino-3,3-dimethyl-2-sulfanylbutanoic acid (PubChem CID 154153268) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is 4-amino-3,3-dimethyl-2-sulfanylbutanoic acid.

Molecular Properties

Compound Name4-amino-3,3-dimethyl-2-sulfanylbutanoic acid
PubChem CID154153268
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name4-amino-3,3-dimethyl-2-sulfanylbutanoic acid
SMILESCC(C)(CN)C(S)C(=O)O
InChIInChI=1S/C6H13NO2S/c1-6(2,3-7)4(10)5(8)9/h4,10H,3,7H2,1-2H3,(H,8,9)
InChIKeyPNYFPJWWYKCIGX-UHFFFAOYSA-N
XLogP0.35
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-amino-3,4,4-trimethylpentan-2-ol
CID 130514641
4-amino-3,3-dimethylbutanoic acid
CID 910834
2-amino-2-propyl-3-sulfanylbutanedioic acid
CID 89375735
2-aminoethane-1,1,1-triol;2-hydroxypropanoic acid
CID 158538146
3-[carboxy(sulfanyl)methyl]-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4-bis(sulfanyl)pentanedioic acid
CID 23181602
2-(4-amino-3,3-dimethylbutan-2-yl)oxy-2-methylpropan-1-ol
CID 170288800
3-[[(2R)-4-amino-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 88757399
2-(aminomethyl)-3,3-difluorobutanoic acid
CID 105429828
5-amino-1-hydroxy-4,4-dimethylpentan-2-one
CID 157309225
2,2,4,4-tetramethylpentane-1,3,5-triamine
CID 88802410
4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid
CID 22889431
6-amino-2-methyl-4-sulfanylhexanoic acid
CID 139712769

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,3-dimethyl-2-sulfanylbutanoic acid?
The IUPAC name of 4-amino-3,3-dimethyl-2-sulfanylbutanoic acid (CID 154153268) is 4-amino-3,3-dimethyl-2-sulfanylbutanoic acid.
What is the SMILES notation for 4-amino-3,3-dimethyl-2-sulfanylbutanoic acid?
The canonical SMILES for 4-amino-3,3-dimethyl-2-sulfanylbutanoic acid is CC(C)(CN)C(S)C(=O)O.
What is the InChIKey of 4-amino-3,3-dimethyl-2-sulfanylbutanoic acid?
The InChIKey is PNYFPJWWYKCIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-6(2,3-7)4(10)5(8)9/h4,10H,3,7H2,1-2H3,(H,8,9).
What are the key properties of 4-amino-3,3-dimethyl-2-sulfanylbutanoic acid?
4-amino-3,3-dimethyl-2-sulfanylbutanoic acid has a molecular weight of 163.24 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,3-dimethyl-2-sulfanylbutanoic acid is sourced from PubChem (CID 154153268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).