3-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-methylamino]propanoic acid

C15H21NO4S — CID 95508225

IUPAC3-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-methylamino]propanoic acid
SMILESCOC(=O)c1c(N(C)CCC(=O)O)sc2c1CCCCC2
InChIInChI=1S/C15H21NO4S/c1-16(9-8-12(17)18)14-13(15(19)20-2)10-6-4-3-5-7-11(10)21-14/h3-9H2,1-2H3,(H,17,18)
InChIKeyDBQKMTDLIZWXHX-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.71
Rot. Bonds5

About 3-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-methylamino]propanoic acid

3-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-methylamino]propanoic acid (PubChem CID 95508225) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-methylamino]propanoic acid
PubChem CID95508225
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-methylamino]propanoic acid
SMILESCOC(=O)c1c(N(C)CCC(=O)O)sc2c1CCCCC2
InChIInChI=1S/C15H21NO4S/c1-16(9-8-12(17)18)14-13(15(19)20-2)10-6-4-3-5-7-11(10)21-14/h3-9H2,1-2H3,(H,17,18)
InChIKeyDBQKMTDLIZWXHX-UHFFFAOYSA-N
XLogP2.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-methylamino]propanoic acid
CID 82310148
3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl-methylamino]propanoic acid
CID 122087710
methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 59887387
methyl 2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200546
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(carboxymethyl)amino]propanoic acid
CID 82309647
methyl 2-(diethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19652968
4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoylamino]-4-methylpentanoic acid
CID 122087696
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53475213
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-methylamino]propanoic acid?
The IUPAC name of 3-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-methylamino]propanoic acid (CID 95508225) is 3-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-methylamino]propanoic acid is COC(=O)c1c(N(C)CCC(=O)O)sc2c1CCCCC2.
What is the InChIKey of 3-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-methylamino]propanoic acid?
The InChIKey is DBQKMTDLIZWXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-16(9-8-12(17)18)14-13(15(19)20-2)10-6-4-3-5-7-11(10)21-14/h3-9H2,1-2H3,(H,17,18).
What are the key properties of 3-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-methylamino]propanoic acid?
3-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-methylamino]propanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-methylamino]propanoic acid is sourced from PubChem (CID 95508225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).