(3R)-3-[[(2S)-2-(2,6-difluoro-4-hydroxyphenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C22H21BF2N4O10S — CID 156746513

IUPAC(3R)-3-[[(2S)-2-(2,6-difluoro-4-hydroxyphenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCS(=O)(=O)N1CCN(C(=O)N[C@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2c(F)cc(O)cc2F)C1=O
InChIInChI=1S/C22H21BF2N4O10S/c1-40(37,38)29-6-5-28(22(29)35)21(34)27-17(16-13(24)8-11(30)9-14(16)25)19(31)26-15-7-10-3-2-4-12(20(32)33)18(10)39-23(15)36/h2-4,8-9,15,17,30,36H,5-7H2,1H3,(H,26,31)(H,27,34)(H,32,33)/t15-,17-/m0/s1
InChIKeyMYDWLCFLTMOFFH-RDJZCZTQSA-N
MW582.30 g/mol
LogP-0.04
Rot. Bonds6

About (3R)-3-[[(2S)-2-(2,6-difluoro-4-hydroxyphenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2S)-2-(2,6-difluoro-4-hydroxyphenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746513) has the molecular formula C22H21BF2N4O10S and a molecular weight of 582.30 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-(2,6-difluoro-4-hydroxyphenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-2-(2,6-difluoro-4-hydroxyphenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID156746513
Molecular FormulaC22H21BF2N4O10S
Molecular Weight582.30 g/mol
Exact Mass582.10
IUPAC Name(3R)-3-[[(2S)-2-(2,6-difluoro-4-hydroxyphenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCS(=O)(=O)N1CCN(C(=O)N[C@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2c(F)cc(O)cc2F)C1=O
InChIInChI=1S/C22H21BF2N4O10S/c1-40(37,38)29-6-5-28(22(29)35)21(34)27-17(16-13(24)8-11(30)9-14(16)25)19(31)26-15-7-10-3-2-4-12(20(32)33)18(10)39-23(15)36/h2-4,8-9,15,17,30,36H,5-7H2,1H3,(H,26,31)(H,27,34)(H,32,33)/t15-,17-/m0/s1
InChIKeyMYDWLCFLTMOFFH-RDJZCZTQSA-N
XLogP-0.04
TPSA202.88 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.30
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-2-(2,6-difluoro-4-hydroxyphenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[(2S)-2-(2,6-difluoro-4-hydroxyphenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746513) is (3R)-3-[[(2S)-2-(2,6-difluoro-4-hydroxyphenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(2S)-2-(2,6-difluoro-4-hydroxyphenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2S)-2-(2,6-difluoro-4-hydroxyphenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CS(=O)(=O)N1CCN(C(=O)N[C@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2c(F)cc(O)cc2F)C1=O.
What is the InChIKey of (3R)-3-[[(2S)-2-(2,6-difluoro-4-hydroxyphenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is MYDWLCFLTMOFFH-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H21BF2N4O10S/c1-40(37,38)29-6-5-28(22(29)35)21(34)27-17(16-13(24)8-11(30)9-14(16)25)19(31)26-15-7-10-3-2-4-12(20(32)33)18(10)39-23(15)36/h2-4,8-9,15,17,30,36H,5-7H2,1H3,(H,26,31)(H,27,34)(H,32,33)/t15-,17-/m0/s1.
What are the key properties of (3R)-3-[[(2S)-2-(2,6-difluoro-4-hydroxyphenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[(2S)-2-(2,6-difluoro-4-hydroxyphenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 582.30 g/mol, XLogP of -0.04, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-2-(2,6-difluoro-4-hydroxyphenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).