2-hydroxy-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-methylpropanoic acid

C13H18N2O6S — CID 122078608

IUPAC2-hydroxy-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-methylpropanoic acid
SMILESCOC(=O)c1c(NC(=O)NCC(C)(O)C(=O)O)sc(C)c1C
InChIInChI=1S/C13H18N2O6S/c1-6-7(2)22-9(8(6)10(16)21-4)15-12(19)14-5-13(3,20)11(17)18/h20H,5H2,1-4H3,(H,17,18)(H2,14,15,19)
InChIKeyJKWYCPTUPNLRAK-UHFFFAOYSA-N
MW330.36 g/mol
LogP1.11
Rot. Bonds5

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

2-hydroxy-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-methylpropanoic acid (PubChem CID 122078608) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is 2-hydroxy-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-methylpropanoic acid
PubChem CID122078608
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC Name2-hydroxy-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-methylpropanoic acid
SMILESCOC(=O)c1c(NC(=O)NCC(C)(O)C(=O)O)sc(C)c1C
InChIInChI=1S/C13H18N2O6S/c1-6-7(2)22-9(8(6)10(16)21-4)15-12(19)14-5-13(3,20)11(17)18/h20H,5H2,1-4H3,(H,17,18)(H2,14,15,19)
InChIKeyJKWYCPTUPNLRAK-UHFFFAOYSA-N
XLogP1.11
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122087605
3-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122084654
methyl 2-[(3-amino-2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 115426626
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4244442
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 108808755
2-(2-methoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63113507
2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114240
methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate
CID 113220579
methyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate
CID 4155191
methyl 2-[(2-bromo-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 43167906
methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61260025
methyl 2-[(2-amino-2-cyclopropylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 61260571

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-hydroxy-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-methylpropanoic acid (CID 122078608) is 2-hydroxy-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-hydroxy-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-hydroxy-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-methylpropanoic acid is COC(=O)c1c(NC(=O)NCC(C)(O)C(=O)O)sc(C)c1C.
What is the InChIKey of 2-hydroxy-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-methylpropanoic acid?
The InChIKey is JKWYCPTUPNLRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-6-7(2)22-9(8(6)10(16)21-4)15-12(19)14-5-13(3,20)11(17)18/h20H,5H2,1-4H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-hydroxy-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-methylpropanoic acid?
2-hydroxy-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-methylpropanoic acid has a molecular weight of 330.36 g/mol, XLogP of 1.11, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122078608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).