ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate

C19H29NO6S — CID 7249251

IUPACethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1cccc(OS(=O)(=O)CC)c1)[C@H](C)CC
InChIInChI=1S/C19H29NO6S/c1-5-15(4)20(18(21)11-12-19(22)25-6-2)14-16-9-8-10-17(13-16)26-27(23,24)7-3/h8-10,13,15H,5-7,11-12,14H2,1-4H3/t15-/m1/s1
InChIKeyNOPVFUOUZZCDPR-OAHLLOKOSA-N
MW399.51 g/mol
LogP2.89
Rot. Bonds11

About ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate

ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate (PubChem CID 7249251) has the molecular formula C19H29NO6S and a molecular weight of 399.51 g/mol. Its IUPAC name is ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
PubChem CID7249251
Molecular FormulaC19H29NO6S
Molecular Weight399.51 g/mol
Exact Mass399.17
IUPAC Nameethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1cccc(OS(=O)(=O)CC)c1)[C@H](C)CC
InChIInChI=1S/C19H29NO6S/c1-5-15(4)20(18(21)11-12-19(22)25-6-2)14-16-9-8-10-17(13-16)26-27(23,24)7-3/h8-10,13,15H,5-7,11-12,14H2,1-4H3/t15-/m1/s1
InChIKeyNOPVFUOUZZCDPR-OAHLLOKOSA-N
XLogP2.89
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
CID 98397331
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3361410
[3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775495
[3-[[[(2S)-butan-2-yl]-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 7337640
[3-[[[(2S)-butan-2-yl]-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 7337644
ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7414276
[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7356679
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate
CID 3453329
[3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7439288
[3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127056
[3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7494977
[3-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7249945

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate (CID 7249251) is ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(Cc1cccc(OS(=O)(=O)CC)c1)[C@H](C)CC.
What is the InChIKey of ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate?
The InChIKey is NOPVFUOUZZCDPR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H29NO6S/c1-5-15(4)20(18(21)11-12-19(22)25-6-2)14-16-9-8-10-17(13-16)26-27(23,24)7-3/h8-10,13,15H,5-7,11-12,14H2,1-4H3/t15-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate?
ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate has a molecular weight of 399.51 g/mol, XLogP of 2.89, 11 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]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate is sourced from PubChem (CID 7249251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).