(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chloropropoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C17H18BClN4O6S — CID 142485065

IUPAC(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chloropropoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNc1nc(/C(=N/OCCCCl)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cs1
InChIInChI=1S/C17H18BClN4O6S/c19-5-2-6-28-23-13(11-8-30-17(20)21-11)15(24)22-12-7-9-3-1-4-10(16(25)26)14(9)29-18(12)27/h1,3-4,8,12,27H,2,5-7H2,(H2,20,21)(H,22,24)(H,25,26)/b23-13-/t12-/m0/s1
InChIKeyTYXMYNNFJKGRKT-FBYPQVGPSA-N
MW452.69 g/mol
LogP0.91
Rot. Bonds8

About (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chloropropoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chloropropoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 142485065) has the molecular formula C17H18BClN4O6S and a molecular weight of 452.69 g/mol. Its IUPAC name is (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chloropropoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chloropropoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID142485065
Molecular FormulaC17H18BClN4O6S
Molecular Weight452.69 g/mol
Exact Mass452.07
IUPAC Name(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chloropropoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNc1nc(/C(=N/OCCCCl)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cs1
InChIInChI=1S/C17H18BClN4O6S/c19-5-2-6-28-23-13(11-8-30-17(20)21-11)15(24)22-12-7-9-3-1-4-10(16(25)26)14(9)29-18(12)27/h1,3-4,8,12,27H,2,5-7H2,(H2,20,21)(H,22,24)(H,25,26)/b23-13-/t12-/m0/s1
InChIKeyTYXMYNNFJKGRKT-FBYPQVGPSA-N
XLogP0.91
TPSA156.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.69
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485189
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(cyclohexylamino)-2-oxoethoxy]iminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethane
CID 142485156
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485186
(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485110
(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485320
(2Z)-N-[(3R)-8-amino-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-piperidin-4-yloxyiminoacetamide
CID 142485327
(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-(2-oxo-2-piperazin-1-ylethoxy)iminopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 172953886
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
3-[[(2S)-2-amino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 153367945
(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
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137
(3R)-3-[[(2R)-2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 166142536

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chloropropoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chloropropoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 142485065) is (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chloropropoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chloropropoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chloropropoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Nc1nc(/C(=N/OCCCCl)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cs1.
What is the InChIKey of (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chloropropoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is TYXMYNNFJKGRKT-FBYPQVGPSA-N. The full InChI is InChI=1S/C17H18BClN4O6S/c19-5-2-6-28-23-13(11-8-30-17(20)21-11)15(24)22-12-7-9-3-1-4-10(16(25)26)14(9)29-18(12)27/h1,3-4,8,12,27H,2,5-7H2,(H2,20,21)(H,22,24)(H,25,26)/b23-13-/t12-/m0/s1.
What are the key properties of (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chloropropoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chloropropoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 452.69 g/mol, XLogP of 0.91, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chloropropoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 142485065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).