4-oxo-4-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]butanoic acid

C17H23NO5S — CID 4093727

IUPAC4-oxo-4-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]butanoic acid
SMILESCC(C)OC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2
InChIInChI=1S/C17H23NO5S/c1-10(2)23-17(22)15-11-6-4-3-5-7-12(11)24-16(15)18-13(19)8-9-14(20)21/h10H,3-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyDMFBRLQAGUGLKY-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.39
Rot. Bonds6

About 4-oxo-4-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]butanoic acid

4-oxo-4-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]butanoic acid (PubChem CID 4093727) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-oxo-4-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]butanoic acid
PubChem CID4093727
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name4-oxo-4-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]butanoic acid
SMILESCC(C)OC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2
InChIInChI=1S/C17H23NO5S/c1-10(2)23-17(22)15-11-6-4-3-5-7-12(11)24-16(15)18-13(19)8-9-14(20)21/h10H,3-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyDMFBRLQAGUGLKY-UHFFFAOYSA-N
XLogP3.39
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]butanoic acid?
The IUPAC name of 4-oxo-4-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]butanoic acid (CID 4093727) is 4-oxo-4-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]butanoic acid is CC(C)OC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2.
What is the InChIKey of 4-oxo-4-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]butanoic acid?
The InChIKey is DMFBRLQAGUGLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-10(2)23-17(22)15-11-6-4-3-5-7-12(11)24-16(15)18-13(19)8-9-14(20)21/h10H,3-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-oxo-4-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]butanoic acid?
4-oxo-4-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]butanoic acid has a molecular weight of 353.44 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]butanoic acid is sourced from PubChem (CID 4093727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).