2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid

C13H18N2O5S — CID 63114793

IUPAC2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)NC(C(=O)O)C(C)C)c(C(=O)O)c1C
InChIInChI=1S/C13H18N2O5S/c1-5(2)9(12(18)19)14-13(20)15-10-8(11(16)17)6(3)7(4)21-10/h5,9H,1-4H3,(H,16,17)(H,18,19)(H2,14,15,20)
InChIKeyGSEUBKACZVPPCX-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.29
Rot. Bonds5

About 2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid

2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid (PubChem CID 63114793) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
PubChem CID63114793
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)NC(C(=O)O)C(C)C)c(C(=O)O)c1C
InChIInChI=1S/C13H18N2O5S/c1-5(2)9(12(18)19)14-13(20)15-10-8(11(16)17)6(3)7(4)21-10/h5,9H,1-4H3,(H,16,17)(H,18,19)(H2,14,15,20)
InChIKeyGSEUBKACZVPPCX-UHFFFAOYSA-N
XLogP2.29
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid?
The IUPAC name of 2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid (CID 63114793) is 2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid is Cc1sc(NC(=O)NC(C(=O)O)C(C)C)c(C(=O)O)c1C.
What is the InChIKey of 2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid?
The InChIKey is GSEUBKACZVPPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-5(2)9(12(18)19)14-13(20)15-10-8(11(16)17)6(3)7(4)21-10/h5,9H,1-4H3,(H,16,17)(H,18,19)(H2,14,15,20).
What are the key properties of 2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid?
2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid has a molecular weight of 314.36 g/mol, XLogP of 2.29, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid is sourced from PubChem (CID 63114793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).