3-[ethyl(1-thiophen-2-ylpropylcarbamoyl)amino]-2-methylpropanoic acid

C14H22N2O3S — CID 62853749

IUPAC3-[ethyl(1-thiophen-2-ylpropylcarbamoyl)amino]-2-methylpropanoic acid
SMILESCCC(NC(=O)N(CC)CC(C)C(=O)O)c1cccs1
InChIInChI=1S/C14H22N2O3S/c1-4-11(12-7-6-8-20-12)15-14(19)16(5-2)9-10(3)13(17)18/h6-8,10-11H,4-5,9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyOBOJKVLMLORELZ-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.95
Rot. Bonds7

About 3-[ethyl(1-thiophen-2-ylpropylcarbamoyl)amino]-2-methylpropanoic acid

3-[ethyl(1-thiophen-2-ylpropylcarbamoyl)amino]-2-methylpropanoic acid (PubChem CID 62853749) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[ethyl(1-thiophen-2-ylpropylcarbamoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(1-thiophen-2-ylpropylcarbamoyl)amino]-2-methylpropanoic acid
PubChem CID62853749
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-[ethyl(1-thiophen-2-ylpropylcarbamoyl)amino]-2-methylpropanoic acid
SMILESCCC(NC(=O)N(CC)CC(C)C(=O)O)c1cccs1
InChIInChI=1S/C14H22N2O3S/c1-4-11(12-7-6-8-20-12)15-14(19)16(5-2)9-10(3)13(17)18/h6-8,10-11H,4-5,9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyOBOJKVLMLORELZ-UHFFFAOYSA-N
XLogP2.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl(1-phenylpropylcarbamoyl)amino]-2-methylpropanoic acid
CID 62854117
2-methyl-3-[methyl-[(2-phenyl-1-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
CID 122002618
1,1-diethyl-3-(2-methyl-1-thiophen-2-ylpropyl)urea
CID 115575874
2-methyl-N-(1-thiophen-2-ylpropyl)propanamide
CID 61073106
2-methyl-2-[methyl(1-thiophen-2-ylpropylcarbamoyl)amino]propanoic acid
CID 55123900
2-[[ethyl(propyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278882
2-bromo-N-(1-thiophen-2-ylpropyl)propanamide
CID 82110517
(2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
CID 107826899
3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid
CID 62827236
3-[ethyl-[1-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62853029
(2R)-4-amino-4-oxo-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
CID 107826898
2-bromo-N-(1-thiophen-2-ylpropyl)acetamide
CID 63678603

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(1-thiophen-2-ylpropylcarbamoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl(1-thiophen-2-ylpropylcarbamoyl)amino]-2-methylpropanoic acid (CID 62853749) is 3-[ethyl(1-thiophen-2-ylpropylcarbamoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl(1-thiophen-2-ylpropylcarbamoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl(1-thiophen-2-ylpropylcarbamoyl)amino]-2-methylpropanoic acid is CCC(NC(=O)N(CC)CC(C)C(=O)O)c1cccs1.
What is the InChIKey of 3-[ethyl(1-thiophen-2-ylpropylcarbamoyl)amino]-2-methylpropanoic acid?
The InChIKey is OBOJKVLMLORELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-4-11(12-7-6-8-20-12)15-14(19)16(5-2)9-10(3)13(17)18/h6-8,10-11H,4-5,9H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-[ethyl(1-thiophen-2-ylpropylcarbamoyl)amino]-2-methylpropanoic acid?
3-[ethyl(1-thiophen-2-ylpropylcarbamoyl)amino]-2-methylpropanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(1-thiophen-2-ylpropylcarbamoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62853749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).