2-[(2-butylsulfanylacetyl)-methylamino]acetic acid

C9H17NO3S — CID 43356278

IUPAC2-[(2-butylsulfanylacetyl)-methylamino]acetic acid
SMILESCCCCSCC(=O)N(C)CC(=O)O
InChIInChI=1S/C9H17NO3S/c1-3-4-5-14-7-8(11)10(2)6-9(12)13/h3-7H2,1-2H3,(H,12,13)
InChIKeyOCGDZFQVNQAOLE-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.06
Rot. Bonds7

About 2-[(2-butylsulfanylacetyl)-methylamino]acetic acid

2-[(2-butylsulfanylacetyl)-methylamino]acetic acid (PubChem CID 43356278) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-[(2-butylsulfanylacetyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-butylsulfanylacetyl)-methylamino]acetic acid
PubChem CID43356278
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name2-[(2-butylsulfanylacetyl)-methylamino]acetic acid
SMILESCCCCSCC(=O)N(C)CC(=O)O
InChIInChI=1S/C9H17NO3S/c1-3-4-5-14-7-8(11)10(2)6-9(12)13/h3-7H2,1-2H3,(H,12,13)
InChIKeyOCGDZFQVNQAOLE-UHFFFAOYSA-N
XLogP1.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.06
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

2-[butan-2-yl-(2-butylsulfanylacetyl)amino]acetic acid
CID 60827913
2-butylsulfanyl-N,N-diethylacetamide
CID 12528633
2-[methyl(nonadecanoyl)amino]acetic acid
CID 13318293
3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid
CID 115731280
3-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238288
ethane;2-[methyl(propanoyl)amino]acetic acid
CID 170570723
2-butylsulfanyl-N,N-bis(2-hydroxyethyl)acetamide
CID 61236004
3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid
CID 60831611
2-[2-[methyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569016
potassium;sodium;2-[dodecanoyl(methyl)amino]acetic acid;hydride
CID 174463731
4-[(2-butylsulfanylacetyl)-methylamino]oxolane-3-carboxylic acid
CID 66235341
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butylsulfanylacetyl)-methylamino]acetic acid?
The IUPAC name of 2-[(2-butylsulfanylacetyl)-methylamino]acetic acid (CID 43356278) is 2-[(2-butylsulfanylacetyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(2-butylsulfanylacetyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(2-butylsulfanylacetyl)-methylamino]acetic acid is CCCCSCC(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[(2-butylsulfanylacetyl)-methylamino]acetic acid?
The InChIKey is OCGDZFQVNQAOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-3-4-5-14-7-8(11)10(2)6-9(12)13/h3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-[(2-butylsulfanylacetyl)-methylamino]acetic acid?
2-[(2-butylsulfanylacetyl)-methylamino]acetic acid has a molecular weight of 219.31 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butylsulfanylacetyl)-methylamino]acetic acid is sourced from PubChem (CID 43356278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).