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

C13H18N2O4S — CID 43360839

IUPAC3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
SMILESCC(=O)NC(CC(=O)NC(C)CC(=O)O)c1cccs1
InChIInChI=1S/C13H18N2O4S/c1-8(6-13(18)19)14-12(17)7-10(15-9(2)16)11-4-3-5-20-11/h3-5,8,10H,6-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyIRWGGOOSMWHOKR-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.29
Rot. Bonds7

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

3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid (PubChem CID 43360839) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
PubChem CID43360839
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
SMILESCC(=O)NC(CC(=O)NC(C)CC(=O)O)c1cccs1
InChIInChI=1S/C13H18N2O4S/c1-8(6-13(18)19)14-12(17)7-10(15-9(2)16)11-4-3-5-20-11/h3-5,8,10H,6-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyIRWGGOOSMWHOKR-UHFFFAOYSA-N
XLogP1.29
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid with MolForge

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Related Compounds

methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate
CID 60712518
3-acetamido-N-ethyl-3-thiophen-2-ylpropanamide
CID 47137622
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
4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 43355028
(2S)-2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-hydroxybutanoic acid
CID 107821614
(3R)-3-acetamido-N-[(2R)-1-morpholin-4-ylpropan-2-yl]-3-thiophen-2-ylpropanamide
CID 94116517
(3S)-3-acetamido-N-[(2R)-1-morpholin-4-ylpropan-2-yl]-3-thiophen-2-ylpropanamide
CID 94116515
N-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]ethyl]-2-methylpropanamide
CID 43039868
2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic acid
CID 81085010
(3R)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 41358102
4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-5-phenylpentanoic acid
CID 120547255

Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid?
The IUPAC name of 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid (CID 43360839) is 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid.
What is the SMILES notation for 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid?
The canonical SMILES for 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid is CC(=O)NC(CC(=O)NC(C)CC(=O)O)c1cccs1.
What is the InChIKey of 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid?
The InChIKey is IRWGGOOSMWHOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8(6-13(18)19)14-12(17)7-10(15-9(2)16)11-4-3-5-20-11/h3-5,8,10H,6-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid?
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid is sourced from PubChem (CID 43360839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).