2-(6-thiophen-2-ylhexanoylamino)butanoic acid

C14H21NO3S — CID 119224095

IUPAC2-(6-thiophen-2-ylhexanoylamino)butanoic acid
SMILESCCC(NC(=O)CCCCCc1cccs1)C(=O)O
InChIInChI=1S/C14H21NO3S/c1-2-12(14(17)18)15-13(16)9-5-3-4-7-11-8-6-10-19-11/h6,8,10,12H,2-5,7,9H2,1H3,(H,15,16)(H,17,18)
InChIKeyGXRYSUQJMFJAHP-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.83
Rot. Bonds9

About 2-(6-thiophen-2-ylhexanoylamino)butanoic acid

2-(6-thiophen-2-ylhexanoylamino)butanoic acid (PubChem CID 119224095) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-(6-thiophen-2-ylhexanoylamino)butanoic acid.

Molecular Properties

Compound Name2-(6-thiophen-2-ylhexanoylamino)butanoic acid
PubChem CID119224095
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name2-(6-thiophen-2-ylhexanoylamino)butanoic acid
SMILESCCC(NC(=O)CCCCCc1cccs1)C(=O)O
InChIInChI=1S/C14H21NO3S/c1-2-12(14(17)18)15-13(16)9-5-3-4-7-11-8-6-10-19-11/h6,8,10,12H,2-5,7,9H2,1H3,(H,15,16)(H,17,18)
InChIKeyGXRYSUQJMFJAHP-UHFFFAOYSA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.83
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

(2R)-2-phenyl-2-(6-thiophen-2-ylhexanoylamino)acetic acid
CID 119367978
3-(6-thiophen-2-ylhexanoylamino)butanoic acid
CID 119221489
4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid
CID 43175940
(2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid
CID 61155171
N-pent-1-yn-3-yl-4-thiophen-2-ylbutanamide
CID 103579001
N-[2-(ethylamino)ethyl]-6-thiophen-2-ylhexanamide
CID 119505635
N'-methyl-5-thiophen-2-ylpentanehydrazide
CID 116846588
5-thiophen-2-ylpentanehydrazide
CID 70194284
N-[2-(methylamino)ethyl]-6-thiophen-2-ylhexanamide
CID 119500853
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
ethyl 2-(4-thiophen-2-ylbutanoylamino)propanoate
CID 61343312
N-(4-bromobutan-2-yl)-4-thiophen-2-ylbutanamide
CID 83179701

Frequently Asked Questions

What is the IUPAC name of 2-(6-thiophen-2-ylhexanoylamino)butanoic acid?
The IUPAC name of 2-(6-thiophen-2-ylhexanoylamino)butanoic acid (CID 119224095) is 2-(6-thiophen-2-ylhexanoylamino)butanoic acid.
What is the SMILES notation for 2-(6-thiophen-2-ylhexanoylamino)butanoic acid?
The canonical SMILES for 2-(6-thiophen-2-ylhexanoylamino)butanoic acid is CCC(NC(=O)CCCCCc1cccs1)C(=O)O.
What is the InChIKey of 2-(6-thiophen-2-ylhexanoylamino)butanoic acid?
The InChIKey is GXRYSUQJMFJAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-2-12(14(17)18)15-13(16)9-5-3-4-7-11-8-6-10-19-11/h6,8,10,12H,2-5,7,9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(6-thiophen-2-ylhexanoylamino)butanoic acid?
2-(6-thiophen-2-ylhexanoylamino)butanoic acid has a molecular weight of 283.39 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-thiophen-2-ylhexanoylamino)butanoic acid is sourced from PubChem (CID 119224095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).