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

C13H15BN2O6 — CID 140739679

IUPAC(3R)-3-[(4-amino-4-oxobutanoyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNC(=O)CCC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C13H15BN2O6/c15-10(17)4-5-11(18)16-9-6-7-2-1-3-8(13(19)20)12(7)22-14(9)21/h1-3,9,21H,4-6H2,(H2,15,17)(H,16,18)(H,19,20)/t9-/m0/s1
InChIKeyJDSUIPONCKFTKK-VIFPVBQESA-N
MW306.08 g/mol
LogP-0.91
Rot. Bonds5

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

(3R)-3-[(4-amino-4-oxobutanoyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 140739679) has the molecular formula C13H15BN2O6 and a molecular weight of 306.08 g/mol. Its IUPAC name is (3R)-3-[(4-amino-4-oxobutanoyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(4-amino-4-oxobutanoyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID140739679
Molecular FormulaC13H15BN2O6
Molecular Weight306.08 g/mol
Exact Mass306.10
IUPAC Name(3R)-3-[(4-amino-4-oxobutanoyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNC(=O)CCC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C13H15BN2O6/c15-10(17)4-5-11(18)16-9-6-7-2-1-3-8(13(19)20)12(7)22-14(9)21/h1-3,9,21H,4-6H2,(H2,15,17)(H,16,18)(H,19,20)/t9-/m0/s1
InChIKeyJDSUIPONCKFTKK-VIFPVBQESA-N
XLogP-0.91
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.08
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
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)-3-[(4-amino-4-oxobutanoyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[(4-amino-4-oxobutanoyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 140739679) is (3R)-3-[(4-amino-4-oxobutanoyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[(4-amino-4-oxobutanoyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[(4-amino-4-oxobutanoyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NC(=O)CCC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-3-[(4-amino-4-oxobutanoyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is JDSUIPONCKFTKK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15BN2O6/c15-10(17)4-5-11(18)16-9-6-7-2-1-3-8(13(19)20)12(7)22-14(9)21/h1-3,9,21H,4-6H2,(H2,15,17)(H,16,18)(H,19,20)/t9-/m0/s1.
What are the key properties of (3R)-3-[(4-amino-4-oxobutanoyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[(4-amino-4-oxobutanoyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 306.08 g/mol, XLogP of -0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-amino-4-oxobutanoyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 140739679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).