[3-[[[(2S)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]phenyl] ethanesulfonate

C22H29NO6S — CID 93110705

IUPAC[3-[[[(2S)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCC[C@H](C)N(Cc1cccc(OS(=O)(=O)CC)c1)C(=O)c1ccc(OC)cc1OC
InChIInChI=1S/C22H29NO6S/c1-6-16(3)23(22(24)20-12-11-18(27-4)14-21(20)28-5)15-17-9-8-10-19(13-17)29-30(25,26)7-2/h8-14,16H,6-7,15H2,1-5H3/t16-/m0/s1
InChIKeyNMMJXQIQRIBIGP-INIZCTEOSA-N
MW435.54 g/mol
LogP3.87
Rot. Bonds10

About [3-[[[(2S)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]phenyl] ethanesulfonate

[3-[[[(2S)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 93110705) has the molecular formula C22H29NO6S and a molecular weight of 435.54 g/mol. Its IUPAC name is [3-[[[(2S)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[[(2S)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID93110705
Molecular FormulaC22H29NO6S
Molecular Weight435.54 g/mol
Exact Mass435.17
IUPAC Name[3-[[[(2S)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCC[C@H](C)N(Cc1cccc(OS(=O)(=O)CC)c1)C(=O)c1ccc(OC)cc1OC
InChIInChI=1S/C22H29NO6S/c1-6-16(3)23(22(24)20-12-11-18(27-4)14-21(20)28-5)15-17-9-8-10-19(13-17)29-30(25,26)7-2/h8-14,16H,6-7,15H2,1-5H3/t16-/m0/s1
InChIKeyNMMJXQIQRIBIGP-INIZCTEOSA-N
XLogP3.87
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 53.87
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

[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7356679
[3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7439288
[3-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7249945
[3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7494977
[5-[[[(2R)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 98229766
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301845
ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7249251
[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
CID 98397331
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3361410
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301761
[3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 42775492
[3-[[[(2S)-butan-2-yl]-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 7337640

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2S)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[[(2S)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]phenyl] ethanesulfonate (CID 93110705) is [3-[[[(2S)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[[(2S)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[[(2S)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]phenyl] ethanesulfonate is CC[C@H](C)N(Cc1cccc(OS(=O)(=O)CC)c1)C(=O)c1ccc(OC)cc1OC.
What is the InChIKey of [3-[[[(2S)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is NMMJXQIQRIBIGP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29NO6S/c1-6-16(3)23(22(24)20-12-11-18(27-4)14-21(20)28-5)15-17-9-8-10-19(13-17)29-30(25,26)7-2/h8-14,16H,6-7,15H2,1-5H3/t16-/m0/s1.
What are the key properties of [3-[[[(2S)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]phenyl] ethanesulfonate?
[3-[[[(2S)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 435.54 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2S)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 93110705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).