propan-2-yl 2-(N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate

C28H31N3O7S — CID 135177603

IUPACpropan-2-yl 2-(N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate
SMILESCC(C)OC(=O)CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN(C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C28H31N3O7S/c1-21(2)38-27(33)19-31(24-14-8-5-9-15-24)39(35,36)25-16-10-13-23(17-25)29-26(32)18-30(3)28(34)37-20-22-11-6-4-7-12-22/h4-17,21H,18-20H2,1-3H3,(H,29,32)
InChIKeySZIITCUCKGRYJG-UHFFFAOYSA-N
MW553.64 g/mol
LogP4.04
Rot. Bonds11

About propan-2-yl 2-(N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate

propan-2-yl 2-(N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate (PubChem CID 135177603) has the molecular formula C28H31N3O7S and a molecular weight of 553.64 g/mol. Its IUPAC name is propan-2-yl 2-(N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate
PubChem CID135177603
Molecular FormulaC28H31N3O7S
Molecular Weight553.64 g/mol
Exact Mass553.19
IUPAC Namepropan-2-yl 2-(N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate
SMILESCC(C)OC(=O)CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN(C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C28H31N3O7S/c1-21(2)38-27(33)19-31(24-14-8-5-9-15-24)39(35,36)25-16-10-13-23(17-25)29-26(32)18-30(3)28(34)37-20-22-11-6-4-7-12-22/h4-17,21H,18-20H2,1-3H3,(H,29,32)
InChIKeySZIITCUCKGRYJG-UHFFFAOYSA-N
XLogP4.04
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate
CID 11444582
benzyl N-[2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetyl]-N-methylcarbamate
CID 11527673
3,3-dimethyl-2-[N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonyl-3-(trifluoromethyl)anilino]butanoic acid
CID 68898185
propan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate
CID 50890983
2-(N-methylanilino)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 8689679
N-(3-acetylphenyl)-2-(N-(3-methylphenyl)sulfonylanilino)acetamide
CID 18097238
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] propanoate
CID 7851108
N-(3-acetamidophenyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30231205
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(3-methylphenyl)acetamide
CID 1311149
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide
CID 126035131
propan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate
CID 50895363
benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 44724470

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate?
The IUPAC name of propan-2-yl 2-(N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate (CID 135177603) is propan-2-yl 2-(N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate.
What is the SMILES notation for propan-2-yl 2-(N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate?
The canonical SMILES for propan-2-yl 2-(N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate is CC(C)OC(=O)CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN(C)C(=O)OCc2ccccc2)c1.
What is the InChIKey of propan-2-yl 2-(N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate?
The InChIKey is SZIITCUCKGRYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O7S/c1-21(2)38-27(33)19-31(24-14-8-5-9-15-24)39(35,36)25-16-10-13-23(17-25)29-26(32)18-30(3)28(34)37-20-22-11-6-4-7-12-22/h4-17,21H,18-20H2,1-3H3,(H,29,32).
What are the key properties of propan-2-yl 2-(N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate?
propan-2-yl 2-(N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate has a molecular weight of 553.64 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate is sourced from PubChem (CID 135177603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).