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

C14H22N2O3S — CID 106005611

IUPAC3-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]pentanoic acid
SMILESCCc1ccc(CNC(=O)NCC(CC)CC(=O)O)s1
InChIInChI=1S/C14H22N2O3S/c1-3-10(7-13(17)18)8-15-14(19)16-9-12-6-5-11(4-2)20-12/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyBRBGEUPHLZIIRJ-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.61
Rot. Bonds8

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

3-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]pentanoic acid (PubChem CID 106005611) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]pentanoic acid
PubChem CID106005611
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]pentanoic acid
SMILESCCc1ccc(CNC(=O)NCC(CC)CC(=O)O)s1
InChIInChI=1S/C14H22N2O3S/c1-3-10(7-13(17)18)8-15-14(19)16-9-12-6-5-11(4-2)20-12/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyBRBGEUPHLZIIRJ-UHFFFAOYSA-N
XLogP2.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 106005623
3-[[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 106040031
3-[(pyridin-2-ylmethylcarbamoylamino)methyl]pentanoic acid
CID 81073177
(2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid
CID 106005543
3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]butanoic acid
CID 106005581
3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid
CID 81066849
1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethyl)urea
CID 47216290
2-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]-2-methylbutanoic acid
CID 106005588
3-[[(1-methylimidazol-2-yl)methylcarbamoylamino]methyl]pentanoic acid
CID 81069374
1-[(5-ethylthiophen-2-yl)methyl]-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
CID 111454522
3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid
CID 81069957
(2S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]butanamide;hydrochloride
CID 119291761

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]pentanoic acid (CID 106005611) is 3-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]pentanoic acid is CCc1ccc(CNC(=O)NCC(CC)CC(=O)O)s1.
What is the InChIKey of 3-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]pentanoic acid?
The InChIKey is BRBGEUPHLZIIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-3-10(7-13(17)18)8-15-14(19)16-9-12-6-5-11(4-2)20-12/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]pentanoic acid?
3-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]pentanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.61, 8 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]methyl]pentanoic acid is sourced from PubChem (CID 106005611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).