(4R)-7-cyclobutyloxy-2-hydroxy-4-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C16H20BNO6S — CID 160651508

IUPAC(4R)-7-cyclobutyloxy-2-hydroxy-4-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCSCC(=O)N[C@@H]1CB(O)Oc2c1ccc(OC1CCC1)c2C(=O)O
InChIInChI=1S/C16H20BNO6S/c1-25-8-13(19)18-11-7-17(22)24-15-10(11)5-6-12(14(15)16(20)21)23-9-3-2-4-9/h5-6,9,11,22H,2-4,7-8H2,1H3,(H,18,19)(H,20,21)/t11-/m1/s1
InChIKeyIFPZLAWXSNMVRN-LLVKDONJSA-N
MW365.22 g/mol
LogP1.71
Rot. Bonds6

About (4R)-7-cyclobutyloxy-2-hydroxy-4-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(4R)-7-cyclobutyloxy-2-hydroxy-4-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 160651508) has the molecular formula C16H20BNO6S and a molecular weight of 365.22 g/mol. Its IUPAC name is (4R)-7-cyclobutyloxy-2-hydroxy-4-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(4R)-7-cyclobutyloxy-2-hydroxy-4-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID160651508
Molecular FormulaC16H20BNO6S
Molecular Weight365.22 g/mol
Exact Mass365.11
IUPAC Name(4R)-7-cyclobutyloxy-2-hydroxy-4-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCSCC(=O)N[C@@H]1CB(O)Oc2c1ccc(OC1CCC1)c2C(=O)O
InChIInChI=1S/C16H20BNO6S/c1-25-8-13(19)18-11-7-17(22)24-15-10(11)5-6-12(14(15)16(20)21)23-9-3-2-4-9/h5-6,9,11,22H,2-4,7-8H2,1H3,(H,18,19)(H,20,21)/t11-/m1/s1
InChIKeyIFPZLAWXSNMVRN-LLVKDONJSA-N
XLogP1.71
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (4R)-7-cyclobutyloxy-2-hydroxy-4-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (4R)-7-cyclobutyloxy-2-hydroxy-4-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 160651508) is (4R)-7-cyclobutyloxy-2-hydroxy-4-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (4R)-7-cyclobutyloxy-2-hydroxy-4-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (4R)-7-cyclobutyloxy-2-hydroxy-4-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CSCC(=O)N[C@@H]1CB(O)Oc2c1ccc(OC1CCC1)c2C(=O)O.
What is the InChIKey of (4R)-7-cyclobutyloxy-2-hydroxy-4-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is IFPZLAWXSNMVRN-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20BNO6S/c1-25-8-13(19)18-11-7-17(22)24-15-10(11)5-6-12(14(15)16(20)21)23-9-3-2-4-9/h5-6,9,11,22H,2-4,7-8H2,1H3,(H,18,19)(H,20,21)/t11-/m1/s1.
What are the key properties of (4R)-7-cyclobutyloxy-2-hydroxy-4-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(4R)-7-cyclobutyloxy-2-hydroxy-4-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 365.22 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-cyclobutyloxy-2-hydroxy-4-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 160651508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).