4-[methyl-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]butanoic acid

C13H20N2O3S — CID 55005745

IUPAC4-[methyl-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]butanoic acid
SMILESCC(NC(=O)CN(C)CCCC(=O)O)c1cccs1
InChIInChI=1S/C13H20N2O3S/c1-10(11-5-4-8-19-11)14-12(16)9-15(2)7-3-6-13(17)18/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyCLHLVJOBFTXNHA-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.72
Rot. Bonds8

About 4-[methyl-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]butanoic acid

4-[methyl-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]butanoic acid (PubChem CID 55005745) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-[methyl-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]butanoic acid
PubChem CID55005745
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name4-[methyl-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]butanoic acid
SMILESCC(NC(=O)CN(C)CCCC(=O)O)c1cccs1
InChIInChI=1S/C13H20N2O3S/c1-10(11-5-4-8-19-11)14-12(16)9-15(2)7-3-6-13(17)18/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyCLHLVJOBFTXNHA-UHFFFAOYSA-N
XLogP1.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-hydroxypentyl(methyl)amino]-N-(1-thiophen-2-ylethyl)acetamide
CID 107203732
N-methyl-2-[methyl-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]acetamide
CID 78824991
4-oxo-4-(1-thiophen-2-ylethylamino)butanoic acid
CID 43399724
2-[3-aminopropyl(methyl)amino]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 81493847
2-(dipropylamino)-N-(1-thiophen-2-ylethyl)acetamide
CID 78822073
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 26515915
N-(3-fluorophenyl)-2-[methyl-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]amino]acetamide
CID 9250544
5-chloro-N-(1-thiophen-2-ylethyl)pentanamide
CID 43347040
4-(methylamino)-N-(1-thiophen-2-ylethyl)butanamide
CID 60842051
5-chloro-N-[(1R)-1-thiophen-2-ylethyl]pentanamide
CID 81408351
3-phenoxy-N-(1-thiophen-2-ylethyl)propanamide
CID 110733991
3-(methylamino)-N-[(1S)-1-thiophen-2-ylethyl]propanamide
CID 81408507

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]butanoic acid (CID 55005745) is 4-[methyl-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]butanoic acid is CC(NC(=O)CN(C)CCCC(=O)O)c1cccs1.
What is the InChIKey of 4-[methyl-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]butanoic acid?
The InChIKey is CLHLVJOBFTXNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-10(11-5-4-8-19-11)14-12(16)9-15(2)7-3-6-13(17)18/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 4-[methyl-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]butanoic acid?
4-[methyl-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]butanoic acid has a molecular weight of 284.38 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]butanoic acid is sourced from PubChem (CID 55005745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).