3-(6-thiophen-2-ylhexanoylamino)butanoic acid

C14H21NO3S — CID 119221489

IUPAC3-(6-thiophen-2-ylhexanoylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCCCCc1cccs1
InChIInChI=1S/C14H21NO3S/c1-11(10-14(17)18)15-13(16)8-4-2-3-6-12-7-5-9-19-12/h5,7,9,11H,2-4,6,8,10H2,1H3,(H,15,16)(H,17,18)
InChIKeyNJBNMQLGGCCTEH-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.83
Rot. Bonds9

About 3-(6-thiophen-2-ylhexanoylamino)butanoic acid

3-(6-thiophen-2-ylhexanoylamino)butanoic acid (PubChem CID 119221489) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 3-(6-thiophen-2-ylhexanoylamino)butanoic acid.

Molecular Properties

Compound Name3-(6-thiophen-2-ylhexanoylamino)butanoic acid
PubChem CID119221489
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name3-(6-thiophen-2-ylhexanoylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCCCCc1cccs1
InChIInChI=1S/C14H21NO3S/c1-11(10-14(17)18)15-13(16)8-4-2-3-6-12-7-5-9-19-12/h5,7,9,11H,2-4,6,8,10H2,1H3,(H,15,16)(H,17,18)
InChIKeyNJBNMQLGGCCTEH-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

2-(6-thiophen-2-ylhexanoylamino)butanoic acid
CID 119224095
N-(4-bromobutan-2-yl)-4-thiophen-2-ylbutanamide
CID 83179701
N-(1-methoxypropan-2-yl)-4-thiophen-2-ylbutanamide
CID 78785345
(2R)-2-phenyl-2-(6-thiophen-2-ylhexanoylamino)acetic acid
CID 119367978
N-[(2S)-1-aminopropan-2-yl]-3-thiophen-2-ylpropanamide
CID 120509228
N'-methyl-5-thiophen-2-ylpentanehydrazide
CID 116846588
5-thiophen-2-ylpentanehydrazide
CID 70194284
N-[2-(methylamino)ethyl]-6-thiophen-2-ylhexanamide
CID 119500853
3-(thiophen-2-ylmethylamino)butanoic acid
CID 43536918
4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid
CID 43175940
ethyl 2-(4-thiophen-2-ylbutanoylamino)propanoate
CID 61343312
N-[2-(ethylamino)ethyl]-6-thiophen-2-ylhexanamide
CID 119505635

Frequently Asked Questions

What is the IUPAC name of 3-(6-thiophen-2-ylhexanoylamino)butanoic acid?
The IUPAC name of 3-(6-thiophen-2-ylhexanoylamino)butanoic acid (CID 119221489) is 3-(6-thiophen-2-ylhexanoylamino)butanoic acid.
What is the SMILES notation for 3-(6-thiophen-2-ylhexanoylamino)butanoic acid?
The canonical SMILES for 3-(6-thiophen-2-ylhexanoylamino)butanoic acid is CC(CC(=O)O)NC(=O)CCCCCc1cccs1.
What is the InChIKey of 3-(6-thiophen-2-ylhexanoylamino)butanoic acid?
The InChIKey is NJBNMQLGGCCTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-11(10-14(17)18)15-13(16)8-4-2-3-6-12-7-5-9-19-12/h5,7,9,11H,2-4,6,8,10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-(6-thiophen-2-ylhexanoylamino)butanoic acid?
3-(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 3-(6-thiophen-2-ylhexanoylamino)butanoic acid is sourced from PubChem (CID 119221489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).