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

C16H22BN3O8S — CID 146982392

IUPAC2-[(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
SMILESCC(C)(O/N=C(/C(=O)C[C@H]1CC[C@@H](CC(=O)O)OB1O)c1csc(N)n1)C(=O)O
InChIInChI=1S/C16H22BN3O8S/c1-16(2,14(24)25)28-20-13(10-7-29-15(18)19-10)11(21)5-8-3-4-9(6-12(22)23)27-17(8)26/h7-9,26H,3-6H2,1-2H3,(H2,18,19)(H,22,23)(H,24,25)/b20-13+/t8-,9+/m1/s1
InChIKeyAOOKWKGDSOKQCY-XVMARUQCSA-N
MW427.24 g/mol
LogP0.77
Rot. Bonds9

About 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

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 (PubChem CID 146982392) has the molecular formula C16H22BN3O8S and a molecular weight of 427.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID146982392
Molecular FormulaC16H22BN3O8S
Molecular Weight427.24 g/mol
Exact Mass427.12
IUPAC Name2-[(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
SMILESCC(C)(O/N=C(/C(=O)C[C@H]1CC[C@@H](CC(=O)O)OB1O)c1csc(N)n1)C(=O)O
InChIInChI=1S/C16H22BN3O8S/c1-16(2,14(24)25)28-20-13(10-7-29-15(18)19-10)11(21)5-8-3-4-9(6-12(22)23)27-17(8)26/h7-9,26H,3-6H2,1-2H3,(H2,18,19)(H,22,23)(H,24,25)/b20-13+/t8-,9+/m1/s1
InChIKeyAOOKWKGDSOKQCY-XVMARUQCSA-N
XLogP0.77
TPSA181.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.24
LogP ≤ 50.77
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

2-[(3R,6S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-oxopropyl]-2-hydroxyoxaborinan-6-yl]acetic acid
CID 148543916
(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
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
2-[[2-[[2-(2-amino-2-oxoethyl)sulfanyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 154507331
1-[[(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-4-oxo-1-sulfoazetidin-2-yl]methyl]triazole-4-carboxylic acid
CID 172957400
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
acetic acid;2-[(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid
CID 172936367
2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S,4S)-3-methyl-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 172934433
(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
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
CID 172981280
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
CID 139025899
2-[(Z)-[3-[(6R,7R)-2-acetyl-3-[(Z)-2-[4-(chloromethyl)phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
CID 172937500

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O/N=C(/C(=O)C[C@H]1CC[C@@H](CC(=O)O)OB1O)c1csc(N)n1)C(=O)O.
What is the InChIKey of 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?
The InChIKey is AOOKWKGDSOKQCY-XVMARUQCSA-N. The full InChI is InChI=1S/C16H22BN3O8S/c1-16(2,14(24)25)28-20-13(10-7-29-15(18)19-10)11(21)5-8-3-4-9(6-12(22)23)27-17(8)26/h7-9,26H,3-6H2,1-2H3,(H2,18,19)(H,22,23)(H,24,25)/b20-13+/t8-,9+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 427.24 g/mol, XLogP of 0.77, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146982392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).