2-[butan-2-yl-(2-butylsulfanylacetyl)amino]acetic acid

C12H23NO3S — CID 60827913

IUPAC2-[butan-2-yl-(2-butylsulfanylacetyl)amino]acetic acid
SMILESCCCCSCC(=O)N(CC(=O)O)C(C)CC
InChIInChI=1S/C12H23NO3S/c1-4-6-7-17-9-11(14)13(8-12(15)16)10(3)5-2/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyJWDMEIRMCNRUAB-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.23
Rot. Bonds9

About 2-[butan-2-yl-(2-butylsulfanylacetyl)amino]acetic acid

2-[butan-2-yl-(2-butylsulfanylacetyl)amino]acetic acid (PubChem CID 60827913) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-[butan-2-yl-(2-butylsulfanylacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(2-butylsulfanylacetyl)amino]acetic acid
PubChem CID60827913
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name2-[butan-2-yl-(2-butylsulfanylacetyl)amino]acetic acid
SMILESCCCCSCC(=O)N(CC(=O)O)C(C)CC
InChIInChI=1S/C12H23NO3S/c1-4-6-7-17-9-11(14)13(8-12(15)16)10(3)5-2/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyJWDMEIRMCNRUAB-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid
CID 60831611
2-[(2-butylsulfanylacetyl)-methylamino]acetic acid
CID 43356278
ethyl 2-[(2-butylsulfanylacetyl)-propan-2-ylamino]acetate
CID 54900902
2-[[2-(carboxymethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid
CID 120581080
2-[butan-2-yl(dibutylcarbamoyl)amino]acetic acid
CID 61184658
2-[[2-(2-methoxyethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid
CID 60831871
2-butylsulfanyl-N,N-diethylacetamide
CID 12528633
2-[butan-2-yl-[2-(methylamino)acetyl]amino]acetic acid
CID 61161496
2-[butan-2-yl-[butyl(methyl)carbamoyl]amino]acetic acid
CID 61186225
2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid
CID 60829065
2-[butan-2-yl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetic acid
CID 119955305
2-[butan-2-yl(3-methoxypropanoyl)amino]acetic acid
CID 62591148

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(2-butylsulfanylacetyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(2-butylsulfanylacetyl)amino]acetic acid (CID 60827913) is 2-[butan-2-yl-(2-butylsulfanylacetyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(2-butylsulfanylacetyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(2-butylsulfanylacetyl)amino]acetic acid is CCCCSCC(=O)N(CC(=O)O)C(C)CC.
What is the InChIKey of 2-[butan-2-yl-(2-butylsulfanylacetyl)amino]acetic acid?
The InChIKey is JWDMEIRMCNRUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-4-6-7-17-9-11(14)13(8-12(15)16)10(3)5-2/h10H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[butan-2-yl-(2-butylsulfanylacetyl)amino]acetic acid?
2-[butan-2-yl-(2-butylsulfanylacetyl)amino]acetic acid has a molecular weight of 261.39 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(2-butylsulfanylacetyl)amino]acetic acid is sourced from PubChem (CID 60827913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).