3-[carboxymethyl-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]propanoic acid

C13H17NO6S — CID 95507337

IUPAC3-[carboxymethyl-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]propanoic acid
SMILESCOC(=O)c1c(N(CCC(=O)O)CC(=O)O)sc(C)c1C
InChIInChI=1S/C13H17NO6S/c1-7-8(2)21-12(11(7)13(19)20-3)14(6-10(17)18)5-4-9(15)16/h4-6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyYCLGOTFLSQSEDC-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.52
Rot. Bonds7

About 3-[carboxymethyl-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]propanoic acid

3-[carboxymethyl-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]propanoic acid (PubChem CID 95507337) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-[carboxymethyl-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[carboxymethyl-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]propanoic acid
PubChem CID95507337
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name3-[carboxymethyl-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]propanoic acid
SMILESCOC(=O)c1c(N(CCC(=O)O)CC(=O)O)sc(C)c1C
InChIInChI=1S/C13H17NO6S/c1-7-8(2)21-12(11(7)13(19)20-3)14(6-10(17)18)5-4-9(15)16/h4-6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyYCLGOTFLSQSEDC-UHFFFAOYSA-N
XLogP1.52
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]propanoic acid?
The IUPAC name of 3-[carboxymethyl-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]propanoic acid (CID 95507337) is 3-[carboxymethyl-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[carboxymethyl-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[carboxymethyl-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]propanoic acid is COC(=O)c1c(N(CCC(=O)O)CC(=O)O)sc(C)c1C.
What is the InChIKey of 3-[carboxymethyl-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]propanoic acid?
The InChIKey is YCLGOTFLSQSEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-7-8(2)21-12(11(7)13(19)20-3)14(6-10(17)18)5-4-9(15)16/h4-6H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-[carboxymethyl-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]propanoic acid?
3-[carboxymethyl-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]propanoic acid has a molecular weight of 315.35 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]propanoic acid is sourced from PubChem (CID 95507337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).