ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate

C18H27NO6S — CID 7414276

IUPACethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)[C@H](C)CC
InChIInChI=1S/C18H27NO6S/c1-5-14(3)19(17(20)11-12-18(21)24-6-2)13-15-7-9-16(10-8-15)25-26(4,22)23/h7-10,14H,5-6,11-13H2,1-4H3/t14-/m1/s1
InChIKeyIRIILTQYOGVGTF-CQSZACIVSA-N
MW385.48 g/mol
LogP2.50
Rot. Bonds10

About ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate

ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate (PubChem CID 7414276) has the molecular formula C18H27NO6S and a molecular weight of 385.48 g/mol. Its IUPAC name is ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
PubChem CID7414276
Molecular FormulaC18H27NO6S
Molecular Weight385.48 g/mol
Exact Mass385.16
IUPAC Nameethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)[C@H](C)CC
InChIInChI=1S/C18H27NO6S/c1-5-14(3)19(17(20)11-12-18(21)24-6-2)13-15-7-9-16(10-8-15)25-26(4,22)23/h7-10,14H,5-6,11-13H2,1-4H3/t14-/m1/s1
InChIKeyIRIILTQYOGVGTF-CQSZACIVSA-N
XLogP2.50
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate
CID 7350069
[4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate
CID 3295436
[4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate
CID 7419070
ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7249251
[4-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 7262435
[3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775495
[4-[[[(2R)-butan-2-yl]-heptanoylamino]methyl]phenyl] ethanesulfonate
CID 7439298
[4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7430742
[4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7237088
[4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 5003339
[4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 7238726
ethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate
CID 7216377

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate (CID 7414276) is ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)[C@H](C)CC.
What is the InChIKey of ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate?
The InChIKey is IRIILTQYOGVGTF-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27NO6S/c1-5-14(3)19(17(20)11-12-18(21)24-6-2)13-15-7-9-16(10-8-15)25-26(4,22)23/h7-10,14H,5-6,11-13H2,1-4H3/t14-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate?
ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate has a molecular weight of 385.48 g/mol, XLogP of 2.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate is sourced from PubChem (CID 7414276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).