3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-propan-2-ylamino]propanoic acid

C14H18N2O2S — CID 82310029

IUPAC3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)c1sc2c(c1C#N)CCC2
InChIInChI=1S/C14H18N2O2S/c1-9(2)16(7-6-13(17)18)14-11(8-15)10-4-3-5-12(10)19-14/h9H,3-7H2,1-2H3,(H,17,18)
InChIKeyMVVWWGUGHQYECH-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.80
Rot. Bonds5

About 3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-propan-2-ylamino]propanoic acid

3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-propan-2-ylamino]propanoic acid (PubChem CID 82310029) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-propan-2-ylamino]propanoic acid
PubChem CID82310029
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)c1sc2c(c1C#N)CCC2
InChIInChI=1S/C14H18N2O2S/c1-9(2)16(7-6-13(17)18)14-11(8-15)10-4-3-5-12(10)19-14/h9H,3-7H2,1-2H3,(H,17,18)
InChIKeyMVVWWGUGHQYECH-UHFFFAOYSA-N
XLogP2.80
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-propan-2-ylamino]propanoic acid with MolForge

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Related Compounds

3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-methylbutyl)amino]propanoic acid
CID 95508265
3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]propanoic acid
CID 82310364
3-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-methylamino]propanoic acid
CID 82310148
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9050116
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[ethyl(2-hydroxyethyl)amino]propanamide
CID 110906770
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(dipropylamino)propanamide
CID 34599896
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide
CID 71888451
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxypropanamide
CID 113225461
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-hydroxybutyl(methyl)amino]propanamide
CID 111496764
2-(aminomethyl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methylbutanamide
CID 65229189
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(ethylamino)-2-methylpropanamide
CID 62839281
3-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-methylamino]propanoic acid
CID 95508225

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-propan-2-ylamino]propanoic acid (CID 82310029) is 3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)c1sc2c(c1C#N)CCC2.
What is the InChIKey of 3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-propan-2-ylamino]propanoic acid?
The InChIKey is MVVWWGUGHQYECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-9(2)16(7-6-13(17)18)14-11(8-15)10-4-3-5-12(10)19-14/h9H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-propan-2-ylamino]propanoic acid?
3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-propan-2-ylamino]propanoic acid has a molecular weight of 278.38 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 82310029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).