methyl 4-[[(2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]amino]benzoate

C21H26N2O5S — CID 9068798

IUPACmethyl 4-[[(2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1
InChIInChI=1S/C21H26N2O5S/c1-12-11-13(2)15(4)19(14(12)3)29(26,27)23-16(5)20(24)22-18-9-7-17(8-10-18)21(25)28-6/h7-11,16,23H,1-6H3,(H,22,24)/t16-/m0/s1
InChIKeyYNRCMXUTEZYEBN-INIZCTEOSA-N
MW418.52 g/mol
LogP3.01
Rot. Bonds6

About methyl 4-[[(2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]amino]benzoate

methyl 4-[[(2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]amino]benzoate (PubChem CID 9068798) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]amino]benzoate
PubChem CID9068798
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Namemethyl 4-[[(2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1
InChIInChI=1S/C21H26N2O5S/c1-12-11-13(2)15(4)19(14(12)3)29(26,27)23-16(5)20(24)22-18-9-7-17(8-10-18)21(25)28-6/h7-11,16,23H,1-6H3,(H,22,24)/t16-/m0/s1
InChIKeyYNRCMXUTEZYEBN-INIZCTEOSA-N
XLogP3.01
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]amino]benzoate with MolForge

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Related Compounds

N-pyridin-4-yl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanamide
CID 17467528
methyl 4-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate
CID 9068813
methyl 4-[2-(carbamoylamino)propanoylamino]benzoate
CID 4005105
ethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate
CID 1007981
N-cyclopropyl-3-[[(2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]amino]benzamide
CID 24610123
methyl 4-[2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanoylamino]benzoate
CID 43890406
methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate
CID 7965936
methyl 3-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]-4-methylbenzoate
CID 9378165
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
methyl 4-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate
CID 53266248
(2S)-N-(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40534613
2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(4-methylphenyl)propanamide
CID 5253893

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]amino]benzoate (CID 9068798) is methyl 4-[[(2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1.
What is the InChIKey of methyl 4-[[(2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]amino]benzoate?
The InChIKey is YNRCMXUTEZYEBN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-12-11-13(2)15(4)19(14(12)3)29(26,27)23-16(5)20(24)22-18-9-7-17(8-10-18)21(25)28-6/h7-11,16,23H,1-6H3,(H,22,24)/t16-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]amino]benzoate?
methyl 4-[[(2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]amino]benzoate has a molecular weight of 418.52 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]amino]benzoate is sourced from PubChem (CID 9068798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).