methyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate

C22H25NO6S — CID 18204954

IUPACmethyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)[C@@H](NS(=O)(=O)/C=C/c2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H25NO6S/c1-16(2)20(23-30(26,27)14-13-17-7-5-4-6-8-17)22(25)29-15-18-9-11-19(12-10-18)21(24)28-3/h4-14,16,20,23H,15H2,1-3H3/b14-13+/t20-/m0/s1
InChIKeyPTTBQNCKBPDTEV-AIGDTVQASA-N
MW431.51 g/mol
LogP3.13
Rot. Bonds9

About methyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate

methyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate (PubChem CID 18204954) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is methyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate
PubChem CID18204954
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Namemethyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)[C@@H](NS(=O)(=O)/C=C/c2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H25NO6S/c1-16(2)20(23-30(26,27)14-13-17-7-5-4-6-8-17)22(25)29-15-18-9-11-19(12-10-18)21(24)28-3/h4-14,16,20,23H,15H2,1-3H3/b14-13+/t20-/m0/s1
InChIKeyPTTBQNCKBPDTEV-AIGDTVQASA-N
XLogP3.13
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate with MolForge

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Related Compounds

(2,3-difluorophenyl)methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
CID 42921231
[2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
CID 3530916
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
CID 3292056
methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate
CID 42912941
[2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
CID 3873515
[2-(1H-indol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
CID 2570389
methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate
CID 8848612
methyl 4-[[[4-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]methyl]benzoate
CID 55348887
methyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate
CID 21252055
N-(3-butoxypropyl)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 42910795
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate
CID 7568295

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate (CID 18204954) is methyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate is COC(=O)c1ccc(COC(=O)[C@@H](NS(=O)(=O)/C=C/c2ccccc2)C(C)C)cc1.
What is the InChIKey of methyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate?
The InChIKey is PTTBQNCKBPDTEV-AIGDTVQASA-N. The full InChI is InChI=1S/C22H25NO6S/c1-16(2)20(23-30(26,27)14-13-17-7-5-4-6-8-17)22(25)29-15-18-9-11-19(12-10-18)21(24)28-3/h4-14,16,20,23H,15H2,1-3H3/b14-13+/t20-/m0/s1.
What are the key properties of methyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate?
methyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate has a molecular weight of 431.51 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate is sourced from PubChem (CID 18204954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).