3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]propanoic acid

C13H20N2O3S — CID 106005415

IUPAC3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]propanoic acid
SMILESCCc1ccc(CNC(=O)N(CC)CCC(=O)O)s1
InChIInChI=1S/C13H20N2O3S/c1-3-10-5-6-11(19-10)9-14-13(18)15(4-2)8-7-12(16)17/h5-6H,3-4,7-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyRAMWCLVROVIDTO-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.32
Rot. Bonds7

About 3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]propanoic acid

3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]propanoic acid (PubChem CID 106005415) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]propanoic acid
PubChem CID106005415
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]propanoic acid
SMILESCCc1ccc(CNC(=O)N(CC)CCC(=O)O)s1
InChIInChI=1S/C13H20N2O3S/c1-3-10-5-6-11(19-10)9-14-13(18)15(4-2)8-7-12(16)17/h5-6H,3-4,7-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyRAMWCLVROVIDTO-UHFFFAOYSA-N
XLogP2.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid
CID 106005533
2-[(2-amino-2-oxoethyl)-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid
CID 106005640
3-[ethyl(thiophen-2-ylmethylcarbamoyl)amino]propanoic acid
CID 61196356
3-[ethyl-[(4-ethylphenyl)methylcarbamoyl]amino]propanoic acid
CID 106900417
4-[(5-ethylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 106005647
3-[ethyl-[(2-ethylphenyl)methylcarbamoyl]amino]propanoic acid
CID 64694336
3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]butanoic acid
CID 106005581
3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 106005623
2-[tert-butyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid
CID 106005579
2-[cyclopropyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid
CID 103996026
3-[(5-chlorothiophen-2-yl)methyl]-1,1-diethylurea
CID 115584114
3-[ethyl(pyridin-4-ylmethylcarbamoyl)amino]propanoic acid
CID 61194015

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]propanoic acid (CID 106005415) is 3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]propanoic acid is CCc1ccc(CNC(=O)N(CC)CCC(=O)O)s1.
What is the InChIKey of 3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]propanoic acid?
The InChIKey is RAMWCLVROVIDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-10-5-6-11(19-10)9-14-13(18)15(4-2)8-7-12(16)17/h5-6H,3-4,7-9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]propanoic acid?
3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]propanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 106005415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).