[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate

C21H26N2O5S — CID 2606236

IUPAC[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](NS(=O)(=O)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C21H26N2O5S/c1-14(2)19(23-29(26,27)18-8-6-5-7-9-18)21(25)28-16(4)20(24)22-17-12-10-15(3)11-13-17/h5-14,16,19,23H,1-4H3,(H,22,24)/t16-,19-/m1/s1
InChIKeyKYNDEISJUVTYMA-VQIMIIECSA-N
MW418.52 g/mol
LogP2.87
Rot. Bonds8

About [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate (PubChem CID 2606236) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate.

Molecular Properties

Compound Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
PubChem CID2606236
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](NS(=O)(=O)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C21H26N2O5S/c1-14(2)19(23-29(26,27)18-8-6-5-7-9-18)21(25)28-16(4)20(24)22-17-12-10-15(3)11-13-17/h5-14,16,19,23H,1-4H3,(H,22,24)/t16-,19-/m1/s1
InChIKeyKYNDEISJUVTYMA-VQIMIIECSA-N
XLogP2.87
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate with MolForge

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606384
[(2S)-1-anilino-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
CID 7977405
[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 41082222
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2R)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 41082219
(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-phenylphenyl)pentanamide
CID 126005006
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 7833485
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531958
(2R)-N-(4-bromophenyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 1274947
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 9400164
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 40833990
2-[(4-methylphenyl)sulfonylamino]-N-phenylpropanamide
CID 5205930
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
CID 773550

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate?
The IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate (CID 2606236) is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate.
What is the SMILES notation for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate?
The canonical SMILES for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](NS(=O)(=O)c2ccccc2)C(C)C)cc1.
What is the InChIKey of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate?
The InChIKey is KYNDEISJUVTYMA-VQIMIIECSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-14(2)19(23-29(26,27)18-8-6-5-7-9-18)21(25)28-16(4)20(24)22-17-12-10-15(3)11-13-17/h5-14,16,19,23H,1-4H3,(H,22,24)/t16-,19-/m1/s1.
What are the key properties of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate?
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate has a molecular weight of 418.52 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate is sourced from PubChem (CID 2606236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).