(3R)-2-hydroxy-3-[[(2S)-2-(4-phosphonophenyl)-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H20BF3N3O9P — CID 166142506

IUPAC(3R)-2-hydroxy-3-[[(2S)-2-(4-phosphonophenyl)-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(N[C@H](C(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1ccc(P(=O)(O)O)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C24H20BF3N3O9P/c26-24(27,28)14-6-9-17(29-11-14)21(32)31-19(12-4-7-15(8-5-12)41(37,38)39)22(33)30-18-10-13-2-1-3-16(23(34)35)20(13)40-25(18)36/h1-9,11,18-19,36H,10H2,(H,30,33)(H,31,32)(H,34,35)(H2,37,38,39)/t18-,19-/m0/s1
InChIKeyNIXMOLQEABZBAT-OALUTQOASA-N
MW593.22 g/mol
LogP1.21
Rot. Bonds7

About (3R)-2-hydroxy-3-[[(2S)-2-(4-phosphonophenyl)-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-[[(2S)-2-(4-phosphonophenyl)-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 166142506) has the molecular formula C24H20BF3N3O9P and a molecular weight of 593.22 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[[(2S)-2-(4-phosphonophenyl)-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-[[(2S)-2-(4-phosphonophenyl)-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID166142506
Molecular FormulaC24H20BF3N3O9P
Molecular Weight593.22 g/mol
Exact Mass593.10
IUPAC Name(3R)-2-hydroxy-3-[[(2S)-2-(4-phosphonophenyl)-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(N[C@H](C(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1ccc(P(=O)(O)O)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C24H20BF3N3O9P/c26-24(27,28)14-6-9-17(29-11-14)21(32)31-19(12-4-7-15(8-5-12)41(37,38)39)22(33)30-18-10-13-2-1-3-16(23(34)35)20(13)40-25(18)36/h1-9,11,18-19,36H,10H2,(H,30,33)(H,31,32)(H,34,35)(H2,37,38,39)/t18-,19-/m0/s1
InChIKeyNIXMOLQEABZBAT-OALUTQOASA-N
XLogP1.21
TPSA195.38 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.22
LogP ≤ 51.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-3-[[(2S)-2-(4-phosphonophenyl)-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-[[(2S)-2-(4-phosphonophenyl)-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142506) is (3R)-2-hydroxy-3-[[(2S)-2-(4-phosphonophenyl)-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-[[(2S)-2-(4-phosphonophenyl)-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-[[(2S)-2-(4-phosphonophenyl)-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(N[C@H](C(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1ccc(P(=O)(O)O)cc1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (3R)-2-hydroxy-3-[[(2S)-2-(4-phosphonophenyl)-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is NIXMOLQEABZBAT-OALUTQOASA-N. The full InChI is InChI=1S/C24H20BF3N3O9P/c26-24(27,28)14-6-9-17(29-11-14)21(32)31-19(12-4-7-15(8-5-12)41(37,38)39)22(33)30-18-10-13-2-1-3-16(23(34)35)20(13)40-25(18)36/h1-9,11,18-19,36H,10H2,(H,30,33)(H,31,32)(H,34,35)(H2,37,38,39)/t18-,19-/m0/s1.
What are the key properties of (3R)-2-hydroxy-3-[[(2S)-2-(4-phosphonophenyl)-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-[[(2S)-2-(4-phosphonophenyl)-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 593.22 g/mol, XLogP of 1.21, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-[[(2S)-2-(4-phosphonophenyl)-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 166142506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).