(2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C19H26BNO7S — CID 140925464

IUPAC(2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCSC(C)(C)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CC)C2
InChIInChI=1S/C19H26BNO7S/c1-5-15(22)21-14-10-12-8-7-9-13(16(12)28-20(14)25)17(23)26-11-27-18(24)19(3,4)29-6-2/h7-9,14,25H,5-6,10-11H2,1-4H3,(H,21,22)/t14-/m0/s1
InChIKeyHALAPLCAGQPKQM-AWEZNQCLSA-N
MW423.30 g/mol
LogP1.73
Rot. Bonds8

About (2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

(2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 140925464) has the molecular formula C19H26BNO7S and a molecular weight of 423.30 g/mol. Its IUPAC name is (2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Name(2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID140925464
Molecular FormulaC19H26BNO7S
Molecular Weight423.30 g/mol
Exact Mass423.15
IUPAC Name(2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCSC(C)(C)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CC)C2
InChIInChI=1S/C19H26BNO7S/c1-5-15(22)21-14-10-12-8-7-9-13(16(12)28-20(14)25)17(23)26-11-27-18(24)19(3,4)29-6-2/h7-9,14,25H,5-6,10-11H2,1-4H3,(H,21,22)/t14-/m0/s1
InChIKeyHALAPLCAGQPKQM-AWEZNQCLSA-N
XLogP1.73
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157433853
4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate
CID 140925523
4,4,4-trifluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925505
4,4-difluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925621
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739704
cyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925490
2,2-dimethylpropanoyloxymethyl 2,6-dihydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 148526172
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739735
4-methylpentyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925487
benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925437
ethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329265
butoxycarbonyloxymethyl (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329109

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of (2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 140925464) is (2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for (2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for (2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCSC(C)(C)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CC)C2.
What is the InChIKey of (2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is HALAPLCAGQPKQM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26BNO7S/c1-5-15(22)21-14-10-12-8-7-9-13(16(12)28-20(14)25)17(23)26-11-27-18(24)19(3,4)29-6-2/h7-9,14,25H,5-6,10-11H2,1-4H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
(2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 423.30 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 140925464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).