4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid

C13H18N2O4S — CID 43355028

IUPAC4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
SMILESCC(=O)NC(CC(=O)NCCCC(=O)O)c1cccs1
InChIInChI=1S/C13H18N2O4S/c1-9(16)15-10(11-4-3-7-20-11)8-12(17)14-6-2-5-13(18)19/h3-4,7,10H,2,5-6,8H2,1H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyULHOVHUUJZKDMX-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.30
Rot. Bonds8

About 4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid

4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid (PubChem CID 43355028) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
PubChem CID43355028
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
SMILESCC(=O)NC(CC(=O)NCCCC(=O)O)c1cccs1
InChIInChI=1S/C13H18N2O4S/c1-9(16)15-10(11-4-3-7-20-11)8-12(17)14-6-2-5-13(18)19/h3-4,7,10H,2,5-6,8H2,1H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyULHOVHUUJZKDMX-UHFFFAOYSA-N
XLogP1.30
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-acetamido-N-(6-hydroxyhexyl)-3-thiophen-2-ylpropanamide
CID 103919297
3-acetamido-N-(4-hydroxypentyl)-3-thiophen-2-ylpropanamide
CID 107300399
N-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]ethyl]-2-methylpropanamide
CID 43039868
(2S)-4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-hydroxybutanoic acid
CID 107833913
3-acetamido-N-ethyl-3-thiophen-2-ylpropanamide
CID 47137622
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 43360839
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-methylpropanoic acid
CID 62674240
3-acetamido-N-(2-methylprop-2-enyl)-3-thiophen-2-ylpropanamide
CID 114618717
3-acetamido-N-[3-(3-methylphenoxy)propyl]-3-thiophen-2-ylpropanamide
CID 46690393
4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-5-phenylpentanoic acid
CID 120547255
3-acetamido-N-(2,3-dihydroxypropyl)-3-thiophen-2-ylpropanamide
CID 66174989
1-[[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449898

Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid?
The IUPAC name of 4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid (CID 43355028) is 4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid.
What is the SMILES notation for 4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid?
The canonical SMILES for 4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid is CC(=O)NC(CC(=O)NCCCC(=O)O)c1cccs1.
What is the InChIKey of 4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid?
The InChIKey is ULHOVHUUJZKDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-9(16)15-10(11-4-3-7-20-11)8-12(17)14-6-2-5-13(18)19/h3-4,7,10H,2,5-6,8H2,1H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid?
4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid is sourced from PubChem (CID 43355028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).