3-acetamido-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-benzyl-4-oxobutanoic acid

C18H25N3O5S — CID 175271161

IUPAC3-acetamido-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-benzyl-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(NC(C)=O)C(Cc1ccccc1)C(=O)O)C(N)=O
InChIInChI=1S/C18H25N3O5S/c1-11(22)20-15(17(24)21-14(16(19)23)8-9-27-2)13(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-15H,8-10H2,1-2H3,(H2,19,23)(H,20,22)(H,21,24)(H,25,26)
InChIKeyCFHRSUJARZHIFX-UHFFFAOYSA-N
MW395.48 g/mol
LogP0.16
Rot. Bonds11

About 3-acetamido-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-benzyl-4-oxobutanoic acid

3-acetamido-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-benzyl-4-oxobutanoic acid (PubChem CID 175271161) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-acetamido-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-benzyl-4-oxobutanoic acid.

Molecular Properties

Compound Name3-acetamido-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-benzyl-4-oxobutanoic acid
PubChem CID175271161
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name3-acetamido-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-benzyl-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(NC(C)=O)C(Cc1ccccc1)C(=O)O)C(N)=O
InChIInChI=1S/C18H25N3O5S/c1-11(22)20-15(17(24)21-14(16(19)23)8-9-27-2)13(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-15H,8-10H2,1-2H3,(H2,19,23)(H,20,22)(H,21,24)(H,25,26)
InChIKeyCFHRSUJARZHIFX-UHFFFAOYSA-N
XLogP0.16
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-acetamido-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-benzyl-4-oxobutanoic acid with MolForge

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Related Compounds

3-[[2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid
CID 21148084
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78985510
(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 2282617
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18237731
benzyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 92960158
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19999110
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18482226
4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700424
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 71407994
2-acetamido-4-phenylbutanamide
CID 67451841
2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid
CID 4365

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-benzyl-4-oxobutanoic acid?
The IUPAC name of 3-acetamido-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-benzyl-4-oxobutanoic acid (CID 175271161) is 3-acetamido-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-benzyl-4-oxobutanoic acid.
What is the SMILES notation for 3-acetamido-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-benzyl-4-oxobutanoic acid?
The canonical SMILES for 3-acetamido-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-benzyl-4-oxobutanoic acid is CSCCC(NC(=O)C(NC(C)=O)C(Cc1ccccc1)C(=O)O)C(N)=O.
What is the InChIKey of 3-acetamido-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-benzyl-4-oxobutanoic acid?
The InChIKey is CFHRSUJARZHIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-11(22)20-15(17(24)21-14(16(19)23)8-9-27-2)13(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-15H,8-10H2,1-2H3,(H2,19,23)(H,20,22)(H,21,24)(H,25,26).
What are the key properties of 3-acetamido-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-benzyl-4-oxobutanoic acid?
3-acetamido-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-benzyl-4-oxobutanoic acid has a molecular weight of 395.48 g/mol, XLogP of 0.16, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-benzyl-4-oxobutanoic acid is sourced from PubChem (CID 175271161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).