3-ethyl-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]pentanoic acid

C15H21NO4S — CID 120688726

IUPAC3-ethyl-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]pentanoic acid
SMILESCCC(CC)(CC(=O)O)NC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C15H21NO4S/c1-3-15(4-2,10-14(19)20)16-13(18)8-7-11(17)12-6-5-9-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyCVRVEUUZZAOIMR-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.86
Rot. Bonds9

About 3-ethyl-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]pentanoic acid

3-ethyl-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]pentanoic acid (PubChem CID 120688726) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-ethyl-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]pentanoic acid.

Molecular Properties

Compound Name3-ethyl-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]pentanoic acid
PubChem CID120688726
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-ethyl-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]pentanoic acid
SMILESCCC(CC)(CC(=O)O)NC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C15H21NO4S/c1-3-15(4-2,10-14(19)20)16-13(18)8-7-11(17)12-6-5-9-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyCVRVEUUZZAOIMR-UHFFFAOYSA-N
XLogP2.86
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride
CID 119568620
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide
CID 2704695
methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate
CID 108807722
N-(3-aminopropyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796400
N-(4-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 954394
N-[4-(2-methylpropanoylamino)phenyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 26679935
1-thiophen-2-ylpropan-1-one
CID 26179
N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796357
2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid
CID 108796380
4-oxo-N-(4-propylphenyl)-4-thiophen-2-ylbutanamide
CID 9294245
N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 51164347

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]pentanoic acid?
The IUPAC name of 3-ethyl-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]pentanoic acid (CID 120688726) is 3-ethyl-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]pentanoic acid.
What is the SMILES notation for 3-ethyl-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]pentanoic acid?
The canonical SMILES for 3-ethyl-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]pentanoic acid is CCC(CC)(CC(=O)O)NC(=O)CCC(=O)c1cccs1.
What is the InChIKey of 3-ethyl-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]pentanoic acid?
The InChIKey is CVRVEUUZZAOIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-15(4-2,10-14(19)20)16-13(18)8-7-11(17)12-6-5-9-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 3-ethyl-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]pentanoic acid?
3-ethyl-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]pentanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]pentanoic acid is sourced from PubChem (CID 120688726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).