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

C12H23NO3S — CID 43469712

IUPAC2-[(2-butylsulfanylacetyl)amino]hexanoic acid
SMILESCCCCSCC(=O)NC(CCCC)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-3-5-7-10(12(15)16)13-11(14)9-17-8-6-4-2/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyAUJYRPKGMMCPKG-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.28
Rot. Bonds10

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

2-[(2-butylsulfanylacetyl)amino]hexanoic acid (PubChem CID 43469712) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-[(2-butylsulfanylacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(2-butylsulfanylacetyl)amino]hexanoic acid
PubChem CID43469712
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name2-[(2-butylsulfanylacetyl)amino]hexanoic acid
SMILESCCCCSCC(=O)NC(CCCC)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-3-5-7-10(12(15)16)13-11(14)9-17-8-6-4-2/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyAUJYRPKGMMCPKG-UHFFFAOYSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
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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Related Compounds

2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43358799
2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid
CID 43469805
(2S)-2-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 55205180
(2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid
CID 61131561
(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid
CID 107143903
(2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 79010830
(2S)-2-(3-oxobutanoylamino)hexanoic acid
CID 119089590
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
5-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 82854542
(2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 107144770
4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid
CID 115730461
2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid
CID 115731057

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butylsulfanylacetyl)amino]hexanoic acid?
The IUPAC name of 2-[(2-butylsulfanylacetyl)amino]hexanoic acid (CID 43469712) is 2-[(2-butylsulfanylacetyl)amino]hexanoic acid.
What is the SMILES notation for 2-[(2-butylsulfanylacetyl)amino]hexanoic acid?
The canonical SMILES for 2-[(2-butylsulfanylacetyl)amino]hexanoic acid is CCCCSCC(=O)NC(CCCC)C(=O)O.
What is the InChIKey of 2-[(2-butylsulfanylacetyl)amino]hexanoic acid?
The InChIKey is AUJYRPKGMMCPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-5-7-10(12(15)16)13-11(14)9-17-8-6-4-2/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(2-butylsulfanylacetyl)amino]hexanoic acid?
2-[(2-butylsulfanylacetyl)amino]hexanoic acid has a molecular weight of 261.39 g/mol, XLogP of 2.28, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butylsulfanylacetyl)amino]hexanoic acid is sourced from PubChem (CID 43469712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).