2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C19H27BN2O9S — CID 140739735

IUPAC2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCNS(C)(=O)=O)C2
InChIInChI=1S/C19H27BN2O9S/c1-19(2,3)18(25)30-11-29-17(24)13-7-5-6-12-10-14(20(26)31-16(12)13)22-15(23)8-9-21-32(4,27)28/h5-7,14,21,26H,8-11H2,1-4H3,(H,22,23)/t14-/m0/s1
InChIKeyRETXLMQGHWNJEG-AWEZNQCLSA-N
MW470.31 g/mol
LogP-0.23
Rot. Bonds8

About 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 140739735) has the molecular formula C19H27BN2O9S and a molecular weight of 470.31 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID140739735
Molecular FormulaC19H27BN2O9S
Molecular Weight470.31 g/mol
Exact Mass470.15
IUPAC Name2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCNS(C)(=O)=O)C2
InChIInChI=1S/C19H27BN2O9S/c1-19(2,3)18(25)30-11-29-17(24)13-7-5-6-12-10-14(20(26)31-16(12)13)22-15(23)8-9-21-32(4,27)28/h5-7,14,21,26H,8-11H2,1-4H3,(H,22,23)/t14-/m0/s1
InChIKeyRETXLMQGHWNJEG-AWEZNQCLSA-N
XLogP-0.23
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739704
benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925437
(2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925464
(3R)-2-hydroxy-3-[3-(sulfamoylamino)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 149203714
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
butoxycarbonyloxymethyl (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329109
pentanoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329230
4,4-difluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925621
benzoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925453
2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925623
2,2-dimethylpropanoyloxymethyl (3R)-3-(butanoylamino)-6-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978413

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 140739735) is 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CC(C)(C)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCNS(C)(=O)=O)C2.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is RETXLMQGHWNJEG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27BN2O9S/c1-19(2,3)18(25)30-11-29-17(24)13-7-5-6-12-10-14(20(26)31-16(12)13)22-15(23)8-9-21-32(4,27)28/h5-7,14,21,26H,8-11H2,1-4H3,(H,22,23)/t14-/m0/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 470.31 g/mol, XLogP of -0.23, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 140739735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).