3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(carboxymethyl)amino]propanoic acid

C14H18N2O5S — CID 82309647

IUPAC3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(carboxymethyl)amino]propanoic acid
SMILESNC(=O)c1c(N(CCC(=O)O)CC(=O)O)sc2c1CCCC2
InChIInChI=1S/C14H18N2O5S/c15-13(21)12-8-3-1-2-4-9(8)22-14(12)16(7-11(19)20)6-5-10(17)18/h1-7H2,(H2,15,21)(H,17,18)(H,19,20)
InChIKeyDUNSXAYGZQCFQF-UHFFFAOYSA-N
MW326.37 g/mol
LogP1.09
Rot. Bonds7

About 3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(carboxymethyl)amino]propanoic acid

3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(carboxymethyl)amino]propanoic acid (PubChem CID 82309647) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(carboxymethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(carboxymethyl)amino]propanoic acid
PubChem CID82309647
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(carboxymethyl)amino]propanoic acid
SMILESNC(=O)c1c(N(CCC(=O)O)CC(=O)O)sc2c1CCCC2
InChIInChI=1S/C14H18N2O5S/c15-13(21)12-8-3-1-2-4-9(8)22-14(12)16(7-11(19)20)6-5-10(17)18/h1-7H2,(H2,15,21)(H,17,18)(H,19,20)
InChIKeyDUNSXAYGZQCFQF-UHFFFAOYSA-N
XLogP1.09
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(carboxymethyl)amino]propanoic acid with MolForge

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Related Compounds

4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 4983110
3-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-methylamino]propanoic acid
CID 95508225
5-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
CID 3629797
3-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-methylamino]propanoic acid
CID 82310148
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-methylbutyl)amino]propanoic acid
CID 95508265
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid
CID 44635033
3-[carboxymethyl-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]propanoic acid
CID 95507337
4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid
CID 160806481
3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl-methylamino]propanoic acid
CID 122087710
2-[[2-[benzyl(methyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8901444

Frequently Asked Questions

What is the IUPAC name of 3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(carboxymethyl)amino]propanoic acid?
The IUPAC name of 3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(carboxymethyl)amino]propanoic acid (CID 82309647) is 3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(carboxymethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(carboxymethyl)amino]propanoic acid?
The canonical SMILES for 3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(carboxymethyl)amino]propanoic acid is NC(=O)c1c(N(CCC(=O)O)CC(=O)O)sc2c1CCCC2.
What is the InChIKey of 3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(carboxymethyl)amino]propanoic acid?
The InChIKey is DUNSXAYGZQCFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c15-13(21)12-8-3-1-2-4-9(8)22-14(12)16(7-11(19)20)6-5-10(17)18/h1-7H2,(H2,15,21)(H,17,18)(H,19,20).
What are the key properties of 3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(carboxymethyl)amino]propanoic acid?
3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(carboxymethyl)amino]propanoic acid has a molecular weight of 326.37 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(carboxymethyl)amino]propanoic acid is sourced from PubChem (CID 82309647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).