2-[(2-butylsulfanylacetyl)amino]-2-methylpentanoic acid

C12H23NO3S — CID 43619064

IUPAC2-[(2-butylsulfanylacetyl)amino]-2-methylpentanoic acid
SMILESCCCCSCC(=O)NC(C)(CCC)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-4-6-8-17-9-10(14)13-12(3,7-5-2)11(15)16/h4-9H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyIBUCAEWVVPLXRP-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.28
Rot. Bonds9

About 2-[(2-butylsulfanylacetyl)amino]-2-methylpentanoic acid

2-[(2-butylsulfanylacetyl)amino]-2-methylpentanoic acid (PubChem CID 43619064) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-[(2-butylsulfanylacetyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-butylsulfanylacetyl)amino]-2-methylpentanoic acid
PubChem CID43619064
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name2-[(2-butylsulfanylacetyl)amino]-2-methylpentanoic acid
SMILESCCCCSCC(=O)NC(C)(CCC)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-4-6-8-17-9-10(14)13-12(3,7-5-2)11(15)16/h4-9H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyIBUCAEWVVPLXRP-UHFFFAOYSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.28
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-butylsulfanylacetyl)amino]-2-methylpentanoic acid?
The IUPAC name of 2-[(2-butylsulfanylacetyl)amino]-2-methylpentanoic acid (CID 43619064) is 2-[(2-butylsulfanylacetyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(2-butylsulfanylacetyl)amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(2-butylsulfanylacetyl)amino]-2-methylpentanoic acid is CCCCSCC(=O)NC(C)(CCC)C(=O)O.
What is the InChIKey of 2-[(2-butylsulfanylacetyl)amino]-2-methylpentanoic acid?
The InChIKey is IBUCAEWVVPLXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-4-6-8-17-9-10(14)13-12(3,7-5-2)11(15)16/h4-9H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(2-butylsulfanylacetyl)amino]-2-methylpentanoic acid?
2-[(2-butylsulfanylacetyl)amino]-2-methylpentanoic acid has a molecular weight of 261.39 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butylsulfanylacetyl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 43619064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).