2-cyclopropyl-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid

C12H16N2O3S — CID 43646107

IUPAC2-cyclopropyl-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCc1ccsc1)(C(=O)O)C1CC1
InChIInChI=1S/C12H16N2O3S/c1-12(10(15)16,9-2-3-9)14-11(17)13-6-8-4-5-18-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyZDPHTJQPULMPER-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.80
Rot. Bonds5

About 2-cyclopropyl-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid

2-cyclopropyl-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid (PubChem CID 43646107) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-cyclopropyl-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid
PubChem CID43646107
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-cyclopropyl-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCc1ccsc1)(C(=O)O)C1CC1
InChIInChI=1S/C12H16N2O3S/c1-12(10(15)16,9-2-3-9)14-11(17)13-6-8-4-5-18-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyZDPHTJQPULMPER-UHFFFAOYSA-N
XLogP1.80
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid (CID 43646107) is 2-cyclopropyl-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid is CC(NC(=O)NCc1ccsc1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is ZDPHTJQPULMPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-12(10(15)16,9-2-3-9)14-11(17)13-6-8-4-5-18-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-cyclopropyl-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid?
2-cyclopropyl-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 268.34 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 43646107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).