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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Related Compounds

3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-pentylamino]propanoic acid
CID 82309915
3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-ethylamino]propanoic acid
CID 82310054
3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-prop-2-enylamino]propanoic acid
CID 95507547
3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(carboxymethyl)amino]propanoic acid
CID 82309647
3-[[2-[[2-(dimethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carbonyl]-methylamino]propanoic acid
CID 39182707
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 108808755
3-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-methylamino]propanoic acid
CID 95508225
methyl 3-methoxy-4,5-dimethylthiophene-2-carboxylate
CID 14154178
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4244442
3-[2-carboxyethyl-(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]propanoic acid
CID 82310273
3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122078614
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid
CID 61006901

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).