(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-6-propyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C18H20BN3O6S — CID 172931354

IUPAC(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-6-propyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCCc1cc2c(c(C(=O)O)c1)OB(O)[C@@H](CC(=O)/C(=N\O)c1csc(N)n1)C2
InChIInChI=1S/C18H20BN3O6S/c1-2-3-9-4-10-6-11(19(26)28-16(10)12(5-9)17(24)25)7-14(23)15(22-27)13-8-29-18(20)21-13/h4-5,8,11,26-27H,2-3,6-7H2,1H3,(H2,20,21)(H,24,25)/b22-15-/t11-/m1/s1
InChIKeyRNHHIMNZNWXAPF-MBCVGUBISA-N
MW417.25 g/mol
LogP2.00
Rot. Bonds7

About (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-6-propyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-6-propyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 172931354) has the molecular formula C18H20BN3O6S and a molecular weight of 417.25 g/mol. Its IUPAC name is (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-6-propyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-6-propyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID172931354
Molecular FormulaC18H20BN3O6S
Molecular Weight417.25 g/mol
Exact Mass417.12
IUPAC Name(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-6-propyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCCc1cc2c(c(C(=O)O)c1)OB(O)[C@@H](CC(=O)/C(=N\O)c1csc(N)n1)C2
InChIInChI=1S/C18H20BN3O6S/c1-2-3-9-4-10-6-11(19(26)28-16(10)12(5-9)17(24)25)7-14(23)15(22-27)13-8-29-18(20)21-13/h4-5,8,11,26-27H,2-3,6-7H2,1H3,(H2,20,21)(H,24,25)/b22-15-/t11-/m1/s1
InChIKeyRNHHIMNZNWXAPF-MBCVGUBISA-N
XLogP2.00
TPSA155.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-2-hydroxy-6-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 172930450
(1Z)-1-(2-amino-1,3-thiazol-4-yl)-1-hydroxyimino-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one
CID 159129801
(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 172946064
(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(4-ethylpiperidin-1-yl)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 172941190
(3R)-3-[(3Z)-3-[2-[bis(2-aminoethyl)amino]-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 172937878
(3R)-3-[(3Z)-3-[2-(carboxymethylamino)-1,3-thiazol-4-yl]-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 172958588
(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
(3R)-2-hydroxy-3-[(3Z)-3-hydroxyimino-2-oxo-3-(1,3-thiazol-4-yl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 172944733
(3R)-2-hydroxy-3-[(3Z)-3-hydroxyimino-2-oxo-3-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 172939281
(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
(1Z)-1-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-1-hydroxyimino-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one
CID 172971236
(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 172972991

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-6-propyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-6-propyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 172931354) is (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-6-propyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-6-propyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-6-propyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCCc1cc2c(c(C(=O)O)c1)OB(O)[C@@H](CC(=O)/C(=N\O)c1csc(N)n1)C2.
What is the InChIKey of (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-6-propyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is RNHHIMNZNWXAPF-MBCVGUBISA-N. The full InChI is InChI=1S/C18H20BN3O6S/c1-2-3-9-4-10-6-11(19(26)28-16(10)12(5-9)17(24)25)7-14(23)15(22-27)13-8-29-18(20)21-13/h4-5,8,11,26-27H,2-3,6-7H2,1H3,(H2,20,21)(H,24,25)/b22-15-/t11-/m1/s1.
What are the key properties of (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-6-propyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-6-propyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 417.25 g/mol, XLogP of 2.00, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-6-propyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 172931354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).