2-[cyclopropyl(6-thiophen-2-ylhexanoyl)amino]propanoic acid

C16H23NO3S — CID 119203403

IUPAC2-[cyclopropyl(6-thiophen-2-ylhexanoyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)CCCCCc1cccs1)C1CC1
InChIInChI=1S/C16H23NO3S/c1-12(16(19)20)17(13-9-10-13)15(18)8-4-2-3-6-14-7-5-11-21-14/h5,7,11-13H,2-4,6,8-10H2,1H3,(H,19,20)
InChIKeyYRLKWMIYHUXJHR-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.32
Rot. Bonds9

About 2-[cyclopropyl(6-thiophen-2-ylhexanoyl)amino]propanoic acid

2-[cyclopropyl(6-thiophen-2-ylhexanoyl)amino]propanoic acid (PubChem CID 119203403) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-[cyclopropyl(6-thiophen-2-ylhexanoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl(6-thiophen-2-ylhexanoyl)amino]propanoic acid
PubChem CID119203403
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-[cyclopropyl(6-thiophen-2-ylhexanoyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)CCCCCc1cccs1)C1CC1
InChIInChI=1S/C16H23NO3S/c1-12(16(19)20)17(13-9-10-13)15(18)8-4-2-3-6-14-7-5-11-21-14/h5,7,11-13H,2-4,6,8-10H2,1H3,(H,19,20)
InChIKeyYRLKWMIYHUXJHR-UHFFFAOYSA-N
XLogP3.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.32
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-[cyclopropyl(thiophen-2-ylmethyl)amino]propanoic acid
CID 61448732
2-[cyclopropyl-[5-(4-methylphenyl)pentanoyl]amino]propanoic acid
CID 119202829
2-[methyl(2-thiophen-2-ylethyl)amino]propanoic acid
CID 63773850
2-[cyclopropyl(thiophen-2-ylmethyl)amino]pentan-3-one
CID 64868203
6-thiophen-2-ylhexanamide
CID 137320292
N-butan-2-yl-N-methyl-4-thiophen-2-ylbutanamide
CID 78854172
1-(4-methylcyclohexyl)-4-thiophen-2-ylbutan-1-one
CID 105104895
3-[propan-2-yl(4-thiophen-2-ylbutanoyl)amino]propanoic acid
CID 60831568
3-(6-thiophen-2-ylhexanoylamino)butanoic acid
CID 119221489
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-4-thiophen-2-ylbutanamide
CID 39968065
(2S)-3-methyl-2-[methyl-(5-sulfanylidene-8-thiophen-2-yloctanoyl)amino]butanoic acid
CID 158339018
2-[3-(4-chlorophenyl)propanoyl-cyclopropylamino]propanoic acid
CID 119202570

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(6-thiophen-2-ylhexanoyl)amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl(6-thiophen-2-ylhexanoyl)amino]propanoic acid (CID 119203403) is 2-[cyclopropyl(6-thiophen-2-ylhexanoyl)amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl(6-thiophen-2-ylhexanoyl)amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl(6-thiophen-2-ylhexanoyl)amino]propanoic acid is CC(C(=O)O)N(C(=O)CCCCCc1cccs1)C1CC1.
What is the InChIKey of 2-[cyclopropyl(6-thiophen-2-ylhexanoyl)amino]propanoic acid?
The InChIKey is YRLKWMIYHUXJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12(16(19)20)17(13-9-10-13)15(18)8-4-2-3-6-14-7-5-11-21-14/h5,7,11-13H,2-4,6,8-10H2,1H3,(H,19,20).
What are the key properties of 2-[cyclopropyl(6-thiophen-2-ylhexanoyl)amino]propanoic acid?
2-[cyclopropyl(6-thiophen-2-ylhexanoyl)amino]propanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(6-thiophen-2-ylhexanoyl)amino]propanoic acid is sourced from PubChem (CID 119203403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).