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

C16H15BN4O6 — CID 142485079

IUPAC(3R)-3-[[(2Z)-2-(2-amino-4-pyridinyl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNc1cc(/C(=N/O)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)ccn1
InChIInChI=1S/C16H15BN4O6/c18-12-7-8(4-5-19-12)13(21-26)15(22)20-11-6-9-2-1-3-10(16(23)24)14(9)27-17(11)25/h1-5,7,11,25-26H,6H2,(H2,18,19)(H,20,22)(H,23,24)/b21-13-/t11-/m0/s1
InChIKeyWCVIAZMAAGZDTC-LZZRXTTCSA-N
MW370.13 g/mol
LogP-0.32
Rot. Bonds4

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

(3R)-3-[[(2Z)-2-(2-amino-4-pyridinyl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 142485079) has the molecular formula C16H15BN4O6 and a molecular weight of 370.13 g/mol. Its IUPAC name is (3R)-3-[[(2Z)-2-(2-amino-4-pyridinyl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2Z)-2-(2-amino-4-pyridinyl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID142485079
Molecular FormulaC16H15BN4O6
Molecular Weight370.13 g/mol
Exact Mass370.11
IUPAC Name(3R)-3-[[(2Z)-2-(2-amino-4-pyridinyl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNc1cc(/C(=N/O)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)ccn1
InChIInChI=1S/C16H15BN4O6/c18-12-7-8(4-5-19-12)13(21-26)15(22)20-11-6-9-2-1-3-10(16(23)24)14(9)27-17(11)25/h1-5,7,11,25-26H,6H2,(H2,18,19)(H,20,22)(H,23,24)/b21-13-/t11-/m0/s1
InChIKeyWCVIAZMAAGZDTC-LZZRXTTCSA-N
XLogP-0.32
TPSA167.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.13
LogP ≤ 5-0.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(3Z)-3-(2-amino-4-pyridinyl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158499025
3-[[2-[4-(aminomethyl)phenyl]-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 75299236
(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485377
3-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485361
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137
3-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271278
2-hydroxy-3-(pyrimidine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271067
(3R)-3-[[2-[3,5-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275789
2-hydroxy-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271275
(3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76901104
3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271005
2-hydroxy-3-[(1-phenylcyclopropanecarbonyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271259

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2Z)-2-(2-amino-4-pyridinyl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[(2Z)-2-(2-amino-4-pyridinyl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 142485079) is (3R)-3-[[(2Z)-2-(2-amino-4-pyridinyl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(2Z)-2-(2-amino-4-pyridinyl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2Z)-2-(2-amino-4-pyridinyl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Nc1cc(/C(=N/O)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)ccn1.
What is the InChIKey of (3R)-3-[[(2Z)-2-(2-amino-4-pyridinyl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is WCVIAZMAAGZDTC-LZZRXTTCSA-N. The full InChI is InChI=1S/C16H15BN4O6/c18-12-7-8(4-5-19-12)13(21-26)15(22)20-11-6-9-2-1-3-10(16(23)24)14(9)27-17(11)25/h1-5,7,11,25-26H,6H2,(H2,18,19)(H,20,22)(H,23,24)/b21-13-/t11-/m0/s1.
What are the key properties of (3R)-3-[[(2Z)-2-(2-amino-4-pyridinyl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[(2Z)-2-(2-amino-4-pyridinyl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 370.13 g/mol, XLogP of -0.32, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2Z)-2-(2-amino-4-pyridinyl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 142485079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).