4-amino-3-cyclopropyl-3-thiophen-2-ylhexanoic acid

C13H19NO2S — CID 66098581

IUPAC4-amino-3-cyclopropyl-3-thiophen-2-ylhexanoic acid
SMILESCCC(N)C(CC(=O)O)(c1cccs1)C1CC1
InChIInChI=1S/C13H19NO2S/c1-2-10(14)13(8-12(15)16,9-5-6-9)11-4-3-7-17-11/h3-4,7,9-10H,2,5-6,8,14H2,1H3,(H,15,16)
InChIKeySZYSBFXIDFTRAP-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.61
Rot. Bonds6

About 4-amino-3-cyclopropyl-3-thiophen-2-ylhexanoic acid

4-amino-3-cyclopropyl-3-thiophen-2-ylhexanoic acid (PubChem CID 66098581) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-amino-3-cyclopropyl-3-thiophen-2-ylhexanoic acid.

Molecular Properties

Compound Name4-amino-3-cyclopropyl-3-thiophen-2-ylhexanoic acid
PubChem CID66098581
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name4-amino-3-cyclopropyl-3-thiophen-2-ylhexanoic acid
SMILESCCC(N)C(CC(=O)O)(c1cccs1)C1CC1
InChIInChI=1S/C13H19NO2S/c1-2-10(14)13(8-12(15)16,9-5-6-9)11-4-3-7-17-11/h3-4,7,9-10H,2,5-6,8,14H2,1H3,(H,15,16)
InChIKeySZYSBFXIDFTRAP-UHFFFAOYSA-N
XLogP2.61
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-thiophen-2-ylbutanoic acid
CID 55270951
4-amino-3-ethyl-4-methyl-3-thiophen-2-ylpentanoic acid
CID 66090723
ethyl 2-methoxy-2,2-dithiophen-2-ylacetate
CID 54080403
(2S)-2-amino-N-(2-thiophen-2-ylpropan-2-yl)butanamide
CID 119325785
ethyl 2-methyl-2-thiophen-2-ylpropanoate
CID 21099804
1-(4-methylcyclohexyl)-1-thiophen-2-ylethanol
CID 64749351
3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoate
CID 71319693
4-amino-3-ethyl-3-phenylhexanoic acid
CID 66096689
2-[1-(1-thiophen-2-ylpropyl)piperidin-4-yl]acetic acid
CID 79606686
3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
CID 115220479
N-[(2S)-2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl]-N'-propan-2-yloxamide
CID 95982762
2-cyclopropyl-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]acetic acid
CID 103257602

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-cyclopropyl-3-thiophen-2-ylhexanoic acid?
The IUPAC name of 4-amino-3-cyclopropyl-3-thiophen-2-ylhexanoic acid (CID 66098581) is 4-amino-3-cyclopropyl-3-thiophen-2-ylhexanoic acid.
What is the SMILES notation for 4-amino-3-cyclopropyl-3-thiophen-2-ylhexanoic acid?
The canonical SMILES for 4-amino-3-cyclopropyl-3-thiophen-2-ylhexanoic acid is CCC(N)C(CC(=O)O)(c1cccs1)C1CC1.
What is the InChIKey of 4-amino-3-cyclopropyl-3-thiophen-2-ylhexanoic acid?
The InChIKey is SZYSBFXIDFTRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-10(14)13(8-12(15)16,9-5-6-9)11-4-3-7-17-11/h3-4,7,9-10H,2,5-6,8,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-3-cyclopropyl-3-thiophen-2-ylhexanoic acid?
4-amino-3-cyclopropyl-3-thiophen-2-ylhexanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-cyclopropyl-3-thiophen-2-ylhexanoic acid is sourced from PubChem (CID 66098581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).