3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid

C11H16N2O3S — CID 106005623

IUPAC3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid
SMILESCCc1ccc(CNC(=O)NCCC(=O)O)s1
InChIInChI=1S/C11H16N2O3S/c1-2-8-3-4-9(17-8)7-13-11(16)12-6-5-10(14)15/h3-4H,2,5-7H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyUNMOFFYOJFUGBE-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.58
Rot. Bonds6

About 3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid

3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid (PubChem CID 106005623) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid
PubChem CID106005623
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid
SMILESCCc1ccc(CNC(=O)NCCC(=O)O)s1
InChIInChI=1S/C11H16N2O3S/c1-2-8-3-4-9(17-8)7-13-11(16)12-6-5-10(14)15/h3-4H,2,5-7H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyUNMOFFYOJFUGBE-UHFFFAOYSA-N
XLogP1.58
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethyl)urea
CID 47216290
(2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid
CID 106005543
3-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]pentanoic acid
CID 106005611
3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]propanoic acid
CID 106005415
2-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]-2-methylbutanoic acid
CID 106005588
3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 16794949
4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid
CID 106005533
1-amino-N-[(5-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide
CID 103809198
2-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethoxy]acetic acid
CID 106003719
1-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 106005444
6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid
CID 65287603
1-[(5-bromothiophen-2-yl)methyl]-3-propylurea
CID 47218768

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid (CID 106005623) is 3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid is CCc1ccc(CNC(=O)NCCC(=O)O)s1.
What is the InChIKey of 3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is UNMOFFYOJFUGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-2-8-3-4-9(17-8)7-13-11(16)12-6-5-10(14)15/h3-4H,2,5-7H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid?
3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 106005623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).