3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid

C14H20N2O5S — CID 122078614

IUPAC3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOC(=O)c1c(NC(=O)N(C)CC(C)C(=O)O)sc(C)c1C
InChIInChI=1S/C14H20N2O5S/c1-7(12(17)18)6-16(4)14(20)15-11-10(13(19)21-5)8(2)9(3)22-11/h7H,6H2,1-5H3,(H,15,20)(H,17,18)
InChIKeyDMYDGYSHBKDYFB-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.34
Rot. Bonds5

About 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122078614) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122078614
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOC(=O)c1c(NC(=O)N(C)CC(C)C(=O)O)sc(C)c1C
InChIInChI=1S/C14H20N2O5S/c1-7(12(17)18)6-16(4)14(20)15-11-10(13(19)21-5)8(2)9(3)22-11/h7H,6H2,1-5H3,(H,15,20)(H,17,18)
InChIKeyDMYDGYSHBKDYFB-UHFFFAOYSA-N
XLogP2.34
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3-methoxy-2-methyl-3-oxopropyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 82316826
2-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114330
3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007133
methyl 2-[(2-bromo-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 43167906
2-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114662
methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 40577182
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 108808755
methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate
CID 113220579
methyl 2-(heptan-2-ylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate
CID 19650981
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4244442
3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122093422
4,5-dimethyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]thiophene-3-carboxylic acid
CID 63858985

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 122078614) is 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid is COC(=O)c1c(NC(=O)N(C)CC(C)C(=O)O)sc(C)c1C.
What is the InChIKey of 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is DMYDGYSHBKDYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-7(12(17)18)6-16(4)14(20)15-11-10(13(19)21-5)8(2)9(3)22-11/h7H,6H2,1-5H3,(H,15,20)(H,17,18).
What are the key properties of 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 328.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122078614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).