methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate

C21H26N2O5S — CID 7965936

IUPACmethyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](CC(C)C)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-14(2)13-19(23-29(26,27)18-11-5-15(3)6-12-18)20(24)22-17-9-7-16(8-10-17)21(25)28-4/h5-12,14,19,23H,13H2,1-4H3,(H,22,24)/t19-/m0/s1
InChIKeyHHDNSQCLUILUFE-IBGZPJMESA-N
MW418.52 g/mol
LogP3.11
Rot. Bonds8

About methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate

methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate (PubChem CID 7965936) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate
PubChem CID7965936
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Namemethyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](CC(C)C)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-14(2)13-19(23-29(26,27)18-11-5-15(3)6-12-18)20(24)22-17-9-7-16(8-10-17)21(25)28-4/h5-12,14,19,23H,13H2,1-4H3,(H,22,24)/t19-/m0/s1
InChIKeyHHDNSQCLUILUFE-IBGZPJMESA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate with MolForge

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Related Compounds

4-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzamide
CID 43007121
2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 119142039
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[4-(1,2,4-triazol-1-yl)phenyl]pentanamide
CID 55561341
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-propylpentanamide
CID 18104806
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 17473642
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pentanamide
CID 56557800
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(6-methyl-2-pyridinyl)pentanamide
CID 43016745
2,4-dimethyl-N-(4-methylphenyl)pentanamide
CID 170275837
(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)pentanamide
CID 9411090
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-phenylpropyl)pentanamide
CID 43010794
(2S)-2-(carbamoylamino)-4-methyl-N-(4-methylphenyl)pentanamide
CID 7910463

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate (CID 7965936) is methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H](CC(C)C)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate?
The InChIKey is HHDNSQCLUILUFE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-14(2)13-19(23-29(26,27)18-11-5-15(3)6-12-18)20(24)22-17-9-7-16(8-10-17)21(25)28-4/h5-12,14,19,23H,13H2,1-4H3,(H,22,24)/t19-/m0/s1.
What are the key properties of methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate?
methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate has a molecular weight of 418.52 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate is sourced from PubChem (CID 7965936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).