3-benzylsulfanyl-4-[[1-(4-methoxycarbonylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C25H30N2O6S — CID 54541428

IUPAC3-benzylsulfanyl-4-[[1-(4-methoxycarbonylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)c1ccc(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)SCc2ccccc2)cc1
InChIInChI=1S/C25H30N2O6S/c1-16(2)13-20(23(30)26-19-11-9-18(10-12-19)25(32)33-3)27-24(31)21(14-22(28)29)34-15-17-7-5-4-6-8-17/h4-12,16,20-21H,13-15H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyZDLRXWMJUJIPFU-UHFFFAOYSA-N
MW486.59 g/mol
LogP3.72
Rot. Bonds12

About 3-benzylsulfanyl-4-[[1-(4-methoxycarbonylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

3-benzylsulfanyl-4-[[1-(4-methoxycarbonylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 54541428) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-[[1-(4-methoxycarbonylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzylsulfanyl-4-[[1-(4-methoxycarbonylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID54541428
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name3-benzylsulfanyl-4-[[1-(4-methoxycarbonylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)c1ccc(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)SCc2ccccc2)cc1
InChIInChI=1S/C25H30N2O6S/c1-16(2)13-20(23(30)26-19-11-9-18(10-12-19)25(32)33-3)27-24(31)21(14-22(28)29)34-15-17-7-5-4-6-8-17/h4-12,16,20-21H,13-15H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyZDLRXWMJUJIPFU-UHFFFAOYSA-N
XLogP3.72
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-benzylsulfanyl-4-[[1-(4-methoxycarbonylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
CID 160724491
methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458
methyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate
CID 18341517
methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate
CID 86933350
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate
CID 7965936
4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid
CID 10390565
3-[[[3-cyclohexyl-1-(4-methoxycarbonylanilino)-1-oxopropan-2-yl]amino]methyl]-5-phenylpentanoic acid
CID 54407899
(4R)-5-(4-methoxycarbonylanilino)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 7828234
(2R)-2-[[(2R)-2-methoxypropanoyl]amino]-N,3-diphenylpropanamide
CID 95617951
N-[(2R)-1-anilino-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 40701331

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-[[1-(4-methoxycarbonylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-benzylsulfanyl-4-[[1-(4-methoxycarbonylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 54541428) is 3-benzylsulfanyl-4-[[1-(4-methoxycarbonylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-benzylsulfanyl-4-[[1-(4-methoxycarbonylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-benzylsulfanyl-4-[[1-(4-methoxycarbonylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is COC(=O)c1ccc(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)SCc2ccccc2)cc1.
What is the InChIKey of 3-benzylsulfanyl-4-[[1-(4-methoxycarbonylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is ZDLRXWMJUJIPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-16(2)13-20(23(30)26-19-11-9-18(10-12-19)25(32)33-3)27-24(31)21(14-22(28)29)34-15-17-7-5-4-6-8-17/h4-12,16,20-21H,13-15H2,1-3H3,(H,26,30)(H,27,31)(H,28,29).
What are the key properties of 3-benzylsulfanyl-4-[[1-(4-methoxycarbonylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
3-benzylsulfanyl-4-[[1-(4-methoxycarbonylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 486.59 g/mol, XLogP of 3.72, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-[[1-(4-methoxycarbonylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54541428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).