3-[(2-butylsulfanylacetyl)amino]-2,2,3-trimethylbutanoic acid

C13H25NO3S — CID 65261294

IUPAC3-[(2-butylsulfanylacetyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCCCCSCC(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C13H25NO3S/c1-6-7-8-18-9-10(15)14-13(4,5)12(2,3)11(16)17/h6-9H2,1-5H3,(H,14,15)(H,16,17)
InChIKeyFVYBYUREDYBXIB-UHFFFAOYSA-N
MW275.41 g/mol
LogP2.53
Rot. Bonds8

About 3-[(2-butylsulfanylacetyl)amino]-2,2,3-trimethylbutanoic acid

3-[(2-butylsulfanylacetyl)amino]-2,2,3-trimethylbutanoic acid (PubChem CID 65261294) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 3-[(2-butylsulfanylacetyl)amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(2-butylsulfanylacetyl)amino]-2,2,3-trimethylbutanoic acid
PubChem CID65261294
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name3-[(2-butylsulfanylacetyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCCCCSCC(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C13H25NO3S/c1-6-7-8-18-9-10(15)14-13(4,5)12(2,3)11(16)17/h6-9H2,1-5H3,(H,14,15)(H,16,17)
InChIKeyFVYBYUREDYBXIB-UHFFFAOYSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.53
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-butylsulfanyl-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82724054
3-(dibutylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65266173
(2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid
CID 61131561
2-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 112781221
3-[3-(ethylamino)butanoylamino]-2,2,3-trimethylbutanoic acid
CID 65265611
3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65265326
3-[(2-methoxyacetyl)amino]-2,2,3-trimethylbutanoic acid
CID 65261289
3-[(3-amino-3-methylbutanoyl)amino]-2,2,3-trimethylbutanoic acid
CID 65265747
2-pentylsulfanylacetohydrazide
CID 107760927
(2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 79010830
2-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 43469712
2-butylsulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 114618404

Frequently Asked Questions

What is the IUPAC name of 3-[(2-butylsulfanylacetyl)amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(2-butylsulfanylacetyl)amino]-2,2,3-trimethylbutanoic acid (CID 65261294) is 3-[(2-butylsulfanylacetyl)amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(2-butylsulfanylacetyl)amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(2-butylsulfanylacetyl)amino]-2,2,3-trimethylbutanoic acid is CCCCSCC(=O)NC(C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(2-butylsulfanylacetyl)amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is FVYBYUREDYBXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-6-7-8-18-9-10(15)14-13(4,5)12(2,3)11(16)17/h6-9H2,1-5H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(2-butylsulfanylacetyl)amino]-2,2,3-trimethylbutanoic acid?
3-[(2-butylsulfanylacetyl)amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 275.41 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-butylsulfanylacetyl)amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65261294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).