(3R)-2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C14H16BNO6 — CID 131749657

IUPAC(3R)-2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(=O)CCC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C14H16BNO6/c1-8(17)5-6-12(18)16-11-7-9-3-2-4-10(14(19)20)13(9)22-15(11)21/h2-4,11,21H,5-7H2,1H3,(H,16,18)(H,19,20)/t11-/m0/s1
InChIKeyQMDICSQBTJSBGE-NSHDSACASA-N
MW305.10 g/mol
LogP0.19
Rot. Bonds5

About (3R)-2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 131749657) has the molecular formula C14H16BNO6 and a molecular weight of 305.10 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID131749657
Molecular FormulaC14H16BNO6
Molecular Weight305.10 g/mol
Exact Mass305.11
IUPAC Name(3R)-2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(=O)CCC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C14H16BNO6/c1-8(17)5-6-12(18)16-11-7-9-3-2-4-10(14(19)20)13(9)22-15(11)21/h2-4,11,21H,5-7H2,1H3,(H,16,18)(H,19,20)/t11-/m0/s1
InChIKeyQMDICSQBTJSBGE-NSHDSACASA-N
XLogP0.19
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.10
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 131749657) is (3R)-2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC(=O)CCC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is QMDICSQBTJSBGE-NSHDSACASA-N. The full InChI is InChI=1S/C14H16BNO6/c1-8(17)5-6-12(18)16-11-7-9-3-2-4-10(14(19)20)13(9)22-15(11)21/h2-4,11,21H,5-7H2,1H3,(H,16,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (3R)-2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 305.10 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 131749657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).