methyl 4-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate

C21H26N2O5S — CID 9068813

IUPACmethyl 4-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-14(19(24)22-17-10-6-15(7-11-17)20(25)28-5)23-29(26,27)18-12-8-16(9-13-18)21(2,3)4/h6-14,23H,1-5H3,(H,22,24)/t14-/m0/s1
InChIKeyCRXBEGMSCSOSPW-AWEZNQCLSA-N
MW418.52 g/mol
LogP3.08
Rot. Bonds6

About methyl 4-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate

methyl 4-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate (PubChem CID 9068813) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate
PubChem CID9068813
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Namemethyl 4-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-14(19(24)22-17-10-6-15(7-11-17)20(25)28-5)23-29(26,27)18-12-8-16(9-13-18)21(2,3)4/h6-14,23H,1-5H3,(H,22,24)/t14-/m0/s1
InChIKeyCRXBEGMSCSOSPW-AWEZNQCLSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate with MolForge

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Related Compounds

methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 87040237
methyl 2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 60626142
methyl 4-[[(2S)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]amino]benzoate
CID 9068798
methyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]benzoate
CID 9413514
ethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate
CID 1007981
methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate
CID 7965936
(2S)-N-(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40534613
methyl 4-[2-(carbamoylamino)propanoylamino]benzoate
CID 4005105
methyl 5-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoyl]amino]-2-chlorobenzoate
CID 34159763
4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]-N-(2-methylbutan-2-yl)benzamide
CID 55990856
(2R)-N-(4-fluorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 124548460
N-(4-acetamidophenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 5125131

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate (CID 9068813) is methyl 4-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate?
The InChIKey is CRXBEGMSCSOSPW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-14(19(24)22-17-10-6-15(7-11-17)20(25)28-5)23-29(26,27)18-12-8-16(9-13-18)21(2,3)4/h6-14,23H,1-5H3,(H,22,24)/t14-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate?
methyl 4-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate has a molecular weight of 418.52 g/mol, XLogP of 3.08, 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-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate is sourced from PubChem (CID 9068813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).