(3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C15H19BN2O6S — CID 140780171

IUPAC(3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCOc1ccc2c(c1C(=O)O)OB(O)[C@@H](NC(=O)CSC1CNC1)C2
InChIInChI=1S/C15H19BN2O6S/c1-23-10-3-2-8-4-11(16(22)24-14(8)13(10)15(20)21)18-12(19)7-25-9-5-17-6-9/h2-3,9,11,17,22H,4-7H2,1H3,(H,18,19)(H,20,21)/t11-/m0/s1
InChIKeyVGHUWVYJXJHRFZ-NSHDSACASA-N
MW366.20 g/mol
LogP-0.46
Rot. Bonds6

About (3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 140780171) has the molecular formula C15H19BN2O6S and a molecular weight of 366.20 g/mol. Its IUPAC name is (3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID140780171
Molecular FormulaC15H19BN2O6S
Molecular Weight366.20 g/mol
Exact Mass366.11
IUPAC Name(3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCOc1ccc2c(c1C(=O)O)OB(O)[C@@H](NC(=O)CSC1CNC1)C2
InChIInChI=1S/C15H19BN2O6S/c1-23-10-3-2-8-4-11(16(22)24-14(8)13(10)15(20)21)18-12(19)7-25-9-5-17-6-9/h2-3,9,11,17,22H,4-7H2,1H3,(H,18,19)(H,20,21)/t11-/m0/s1
InChIKeyVGHUWVYJXJHRFZ-NSHDSACASA-N
XLogP-0.46
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 140780171) is (3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is COc1ccc2c(c1C(=O)O)OB(O)[C@@H](NC(=O)CSC1CNC1)C2.
What is the InChIKey of (3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is VGHUWVYJXJHRFZ-NSHDSACASA-N. The full InChI is InChI=1S/C15H19BN2O6S/c1-23-10-3-2-8-4-11(16(22)24-14(8)13(10)15(20)21)18-12(19)7-25-9-5-17-6-9/h2-3,9,11,17,22H,4-7H2,1H3,(H,18,19)(H,20,21)/t11-/m0/s1.
What are the key properties of (3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 366.20 g/mol, XLogP of -0.46, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 140780171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).