(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

C20H22BN3O8S — CID 172930450

IUPAC(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
SMILESCc1cc2c(c(C(=O)O)c1)OB(O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c1csc(N)n1)C2
InChIInChI=1S/C20H22BN3O8S/c1-9-4-10-6-11(21(30)31-16(10)12(5-9)17(26)27)7-14(25)15(13-8-33-19(22)23-13)24-32-20(2,3)18(28)29/h4-5,8,11,30H,6-7H2,1-3H3,(H2,22,23)(H,26,27)(H,28,29)/b24-15-/t11-/m1/s1
InChIKeyIDDRJTMWTWCLBL-NIAFYLGNSA-N
MW475.29 g/mol
LogP1.76
Rot. Bonds8

About (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

(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 (PubChem CID 172930450) has the molecular formula C20H22BN3O8S and a molecular weight of 475.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172930450
Molecular FormulaC20H22BN3O8S
Molecular Weight475.29 g/mol
Exact Mass475.12
IUPAC Name(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
SMILESCc1cc2c(c(C(=O)O)c1)OB(O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c1csc(N)n1)C2
InChIInChI=1S/C20H22BN3O8S/c1-9-4-10-6-11(21(30)31-16(10)12(5-9)17(26)27)7-14(25)15(13-8-33-19(22)23-13)24-32-20(2,3)18(28)29/h4-5,8,11,30H,6-7H2,1-3H3,(H2,22,23)(H,26,27)(H,28,29)/b24-15-/t11-/m1/s1
InChIKeyIDDRJTMWTWCLBL-NIAFYLGNSA-N
XLogP1.76
TPSA181.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.29
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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': '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-hydroxyimino-2-oxopropyl]-2-hydroxy-6-propyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 172931354
2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3R,6S)-6-(carboxymethyl)-2-hydroxyoxaborinan-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
CID 146982392
(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
(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-[[(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
(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
(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
2-[(Z)-[3-[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
CID 172927536
(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
7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-2-(4-methyl-2-nitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172934748
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[(4-methyltriazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
CID 172974983

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc2c(c(C(=O)O)c1)OB(O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c1csc(N)n1)C2.
What is the InChIKey of (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?
The InChIKey is IDDRJTMWTWCLBL-NIAFYLGNSA-N. The full InChI is InChI=1S/C20H22BN3O8S/c1-9-4-10-6-11(21(30)31-16(10)12(5-9)17(26)27)7-14(25)15(13-8-33-19(22)23-13)24-32-20(2,3)18(28)29/h4-5,8,11,30H,6-7H2,1-3H3,(H2,22,23)(H,26,27)(H,28,29)/b24-15-/t11-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.29 g/mol, XLogP of 1.76, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172930450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).