4-oxo-4-(1-thiophen-2-ylethylamino)butanoic acid

C10H13NO3S — CID 43399724

IUPAC4-oxo-4-(1-thiophen-2-ylethylamino)butanoic acid
SMILESCC(NC(=O)CCC(=O)O)c1cccs1
InChIInChI=1S/C10H13NO3S/c1-7(8-3-2-6-15-8)11-9(12)4-5-10(13)14/h2-3,6-7H,4-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyNFVBWGTYFARHIE-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.79
Rot. Bonds5

About 4-oxo-4-(1-thiophen-2-ylethylamino)butanoic acid

4-oxo-4-(1-thiophen-2-ylethylamino)butanoic acid (PubChem CID 43399724) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 4-oxo-4-(1-thiophen-2-ylethylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(1-thiophen-2-ylethylamino)butanoic acid
PubChem CID43399724
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name4-oxo-4-(1-thiophen-2-ylethylamino)butanoic acid
SMILESCC(NC(=O)CCC(=O)O)c1cccs1
InChIInChI=1S/C10H13NO3S/c1-7(8-3-2-6-15-8)11-9(12)4-5-10(13)14/h2-3,6-7H,4-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyNFVBWGTYFARHIE-UHFFFAOYSA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(methylamino)-N-[(1S)-1-thiophen-2-ylethyl]propanamide
CID 81408507
5-chloro-N-[(1R)-1-thiophen-2-ylethyl]pentanamide
CID 81408351
5-chloro-N-(1-thiophen-2-ylethyl)pentanamide
CID 43347040
4-(methylamino)-N-(1-thiophen-2-ylethyl)butanamide
CID 60842051
4-amino-4-methyl-N-[(1S)-1-thiophen-2-ylethyl]pentanamide
CID 81409083
tert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate
CID 106707023
3-phenoxy-N-(1-thiophen-2-ylethyl)propanamide
CID 110733991
4-[methyl-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]butanoic acid
CID 55005745
4-(4-bromophenyl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide
CID 41104492
(2R)-2-[[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]propanoic acid
CID 83193853
2-(tert-butylamino)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 81408985
3-(cyclopropylamino)-N-[(1S)-1-thiophen-2-ylethyl]propanamide
CID 81408603

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1-thiophen-2-ylethylamino)butanoic acid?
The IUPAC name of 4-oxo-4-(1-thiophen-2-ylethylamino)butanoic acid (CID 43399724) is 4-oxo-4-(1-thiophen-2-ylethylamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(1-thiophen-2-ylethylamino)butanoic acid?
The canonical SMILES for 4-oxo-4-(1-thiophen-2-ylethylamino)butanoic acid is CC(NC(=O)CCC(=O)O)c1cccs1.
What is the InChIKey of 4-oxo-4-(1-thiophen-2-ylethylamino)butanoic acid?
The InChIKey is NFVBWGTYFARHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-7(8-3-2-6-15-8)11-9(12)4-5-10(13)14/h2-3,6-7H,4-5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-oxo-4-(1-thiophen-2-ylethylamino)butanoic acid?
4-oxo-4-(1-thiophen-2-ylethylamino)butanoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1-thiophen-2-ylethylamino)butanoic acid is sourced from PubChem (CID 43399724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).