4-[benzyl-(2-methyl-2-sulfanylpropyl)amino]-4-oxobutanoic acid

C15H21NO3S — CID 22574508

IUPAC4-[benzyl-(2-methyl-2-sulfanylpropyl)amino]-4-oxobutanoic acid
SMILESCC(C)(S)CN(Cc1ccccc1)C(=O)CCC(=O)O
InChIInChI=1S/C15H21NO3S/c1-15(2,20)11-16(13(17)8-9-14(18)19)10-12-6-4-3-5-7-12/h3-7,20H,8-11H2,1-2H3,(H,18,19)
InChIKeyLBJYKAXVDBTODV-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.59
Rot. Bonds7

About 4-[benzyl-(2-methyl-2-sulfanylpropyl)amino]-4-oxobutanoic acid

4-[benzyl-(2-methyl-2-sulfanylpropyl)amino]-4-oxobutanoic acid (PubChem CID 22574508) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 4-[benzyl-(2-methyl-2-sulfanylpropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[benzyl-(2-methyl-2-sulfanylpropyl)amino]-4-oxobutanoic acid
PubChem CID22574508
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name4-[benzyl-(2-methyl-2-sulfanylpropyl)amino]-4-oxobutanoic acid
SMILESCC(C)(S)CN(Cc1ccccc1)C(=O)CCC(=O)O
InChIInChI=1S/C15H21NO3S/c1-15(2,20)11-16(13(17)8-9-14(18)19)10-12-6-4-3-5-7-12/h3-7,20H,8-11H2,1-2H3,(H,18,19)
InChIKeyLBJYKAXVDBTODV-UHFFFAOYSA-N
XLogP2.59
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid
CID 54916538
2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid
CID 119196880
4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid
CID 67447375
N',N'-dibenzylbutanediamide
CID 101024490
6-[benzyl(propyl)amino]-6-oxohexanoic acid
CID 43579947
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid
CID 122019025
N,N'-dibenzyl-N,N'-diethylpentanediamide
CID 68902262
6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid
CID 60948107
4-[benzyl(ethyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65297707
3-amino-N-benzyl-N-(2,2-dimethylpropyl)butanamide
CID 119774602
4-[acetyl(benzyl)amino]butanoic acid
CID 92930357

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-(2-methyl-2-sulfanylpropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[benzyl-(2-methyl-2-sulfanylpropyl)amino]-4-oxobutanoic acid (CID 22574508) is 4-[benzyl-(2-methyl-2-sulfanylpropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[benzyl-(2-methyl-2-sulfanylpropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[benzyl-(2-methyl-2-sulfanylpropyl)amino]-4-oxobutanoic acid is CC(C)(S)CN(Cc1ccccc1)C(=O)CCC(=O)O.
What is the InChIKey of 4-[benzyl-(2-methyl-2-sulfanylpropyl)amino]-4-oxobutanoic acid?
The InChIKey is LBJYKAXVDBTODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-15(2,20)11-16(13(17)8-9-14(18)19)10-12-6-4-3-5-7-12/h3-7,20H,8-11H2,1-2H3,(H,18,19).
What are the key properties of 4-[benzyl-(2-methyl-2-sulfanylpropyl)amino]-4-oxobutanoic acid?
4-[benzyl-(2-methyl-2-sulfanylpropyl)amino]-4-oxobutanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-(2-methyl-2-sulfanylpropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 22574508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).