[5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

C19H31NO5S — CID 7262238

IUPAC[5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)CC(C)(C)C
InChIInChI=1S/C19H31NO5S/c1-8-14(2)20(18(21)12-19(3,4)5)13-15-9-10-16(24-6)17(11-15)25-26(7,22)23/h9-11,14H,8,12-13H2,1-7H3/t14-/m0/s1
InChIKeyKOBRELHFSSDGIB-AWEZNQCLSA-N
MW385.53 g/mol
LogP3.60
Rot. Bonds8

About [5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

[5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 7262238) has the molecular formula C19H31NO5S and a molecular weight of 385.53 g/mol. Its IUPAC name is [5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID7262238
Molecular FormulaC19H31NO5S
Molecular Weight385.53 g/mol
Exact Mass385.19
IUPAC Name[5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)CC(C)(C)C
InChIInChI=1S/C19H31NO5S/c1-8-14(2)20(18(21)12-19(3,4)5)13-15-9-10-16(24-6)17(11-15)25-26(7,22)23/h9-11,14H,8,12-13H2,1-7H3/t14-/m0/s1
InChIKeyKOBRELHFSSDGIB-AWEZNQCLSA-N
XLogP3.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4690697
[5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7493449
[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 46123276
[5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 4259556
[5-[[ethylcarbamoyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3884190
[5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 42776170
[5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 93110767
[5-[[[2-(4-fluorophenyl)acetyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3531057
[5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 93110757
[2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7288550
[5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5010094
[5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3931650

Frequently Asked Questions

What is the IUPAC name of [5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (CID 7262238) is [5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is CC[C@H](C)N(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)CC(C)(C)C.
What is the InChIKey of [5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is KOBRELHFSSDGIB-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H31NO5S/c1-8-14(2)20(18(21)12-19(3,4)5)13-15-9-10-16(24-6)17(11-15)25-26(7,22)23/h9-11,14H,8,12-13H2,1-7H3/t14-/m0/s1.
What are the key properties of [5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
[5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 385.53 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 7262238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).