[3-[[[(2S)-butan-2-yl]-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate

C22H37NO4S — CID 7337644

IUPAC[3-[[[(2S)-butan-2-yl]-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
SMILESCC[C@H](C)N(Cc1cccc(OS(=O)(=O)CC)c1)C(=O)C[C@H](C)CC(C)(C)C
InChIInChI=1S/C22H37NO4S/c1-8-18(4)23(21(24)13-17(3)15-22(5,6)7)16-19-11-10-12-20(14-19)27-28(25,26)9-2/h10-12,14,17-18H,8-9,13,15-16H2,1-7H3/t17-,18-/m0/s1
InChIKeyVQOXAJRTZRMHCS-ROUUACIJSA-N
MW411.61 g/mol
LogP5.00
Rot. Bonds10

About [3-[[[(2S)-butan-2-yl]-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate

[3-[[[(2S)-butan-2-yl]-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate (PubChem CID 7337644) has the molecular formula C22H37NO4S and a molecular weight of 411.61 g/mol. Its IUPAC name is [3-[[[(2S)-butan-2-yl]-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[[(2S)-butan-2-yl]-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
PubChem CID7337644
Molecular FormulaC22H37NO4S
Molecular Weight411.61 g/mol
Exact Mass411.24
IUPAC Name[3-[[[(2S)-butan-2-yl]-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
SMILESCC[C@H](C)N(Cc1cccc(OS(=O)(=O)CC)c1)C(=O)C[C@H](C)CC(C)(C)C
InChIInChI=1S/C22H37NO4S/c1-8-18(4)23(21(24)13-17(3)15-22(5,6)7)16-19-11-10-12-20(14-19)27-28(25,26)9-2/h10-12,14,17-18H,8-9,13,15-16H2,1-7H3/t17-,18-/m0/s1
InChIKeyVQOXAJRTZRMHCS-ROUUACIJSA-N
XLogP5.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.61
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[[[(2S)-butan-2-yl]-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate with MolForge

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Related Compounds

[3-[[[(2S)-butan-2-yl]-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 7337640
[4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3932416
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3361410
[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
CID 98397331
ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7249251
[3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7494977
[3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7439288
[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7356679
[3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127056
[3-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7249945
[3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775495
[3-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519061

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2S)-butan-2-yl]-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[[(2S)-butan-2-yl]-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate (CID 7337644) is [3-[[[(2S)-butan-2-yl]-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[[(2S)-butan-2-yl]-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[[(2S)-butan-2-yl]-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate is CC[C@H](C)N(Cc1cccc(OS(=O)(=O)CC)c1)C(=O)C[C@H](C)CC(C)(C)C.
What is the InChIKey of [3-[[[(2S)-butan-2-yl]-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate?
The InChIKey is VQOXAJRTZRMHCS-ROUUACIJSA-N. The full InChI is InChI=1S/C22H37NO4S/c1-8-18(4)23(21(24)13-17(3)15-22(5,6)7)16-19-11-10-12-20(14-19)27-28(25,26)9-2/h10-12,14,17-18H,8-9,13,15-16H2,1-7H3/t17-,18-/m0/s1.
What are the key properties of [3-[[[(2S)-butan-2-yl]-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate?
[3-[[[(2S)-butan-2-yl]-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate has a molecular weight of 411.61 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2S)-butan-2-yl]-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 7337644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).