4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid

C13H20N2O3S — CID 106005533

IUPAC4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid
SMILESCCc1ccc(CNC(=O)N(C)CCCC(=O)O)s1
InChIInChI=1S/C13H20N2O3S/c1-3-10-6-7-11(19-10)9-14-13(18)15(2)8-4-5-12(16)17/h6-7H,3-5,8-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyZXBITOGAVMYODM-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.32
Rot. Bonds7

About 4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid

4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid (PubChem CID 106005533) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid
PubChem CID106005533
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid
SMILESCCc1ccc(CNC(=O)N(C)CCCC(=O)O)s1
InChIInChI=1S/C13H20N2O3S/c1-3-10-6-7-11(19-10)9-14-13(18)15(2)8-4-5-12(16)17/h6-7H,3-5,8-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyZXBITOGAVMYODM-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

Analyze 4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid with MolForge

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Related Compounds

N-[(thiophen-2-ylmethyl)carbamoyl]-L-valine
CID 664365
N-[(thiophen-2-ylmethyl)carbamoyl]-L-alanine
CID 5389745
N-[(thiophen-2-ylmethyl)carbamoyl]-L-methionine
CID 664979
1,3-Dimethyl-1-((5-methylthiophen-2-yl)methyl)urea
CID 53016463
3-Ethyl-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea
CID 53016485
N,N-dimethyl-3-[[methyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]propanamide
CID 53620437
Methyl 3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 71866451
2-[(5-Methylthiophen-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265828
methyl (3R)-3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 95968959
methyl (3S)-3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 95968960
2-[(5-Ethylthiophen-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 103996024
2-[(5-Ethylthiophen-2-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 106005678

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid?
The IUPAC name of 4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid (CID 106005533) is 4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid is CCc1ccc(CNC(=O)N(C)CCCC(=O)O)s1.
What is the InChIKey of 4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid?
The InChIKey is ZXBITOGAVMYODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-10-6-7-11(19-10)9-14-13(18)15(2)8-4-5-12(16)17/h6-7H,3-5,8-9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid?
4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic 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 4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid is sourced from PubChem (CID 106005533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).