2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-cyclohexyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C18H25N5O8S2 — CID 54500573

IUPAC2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-cyclohexyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
SMILESCC(C)(ON=C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@@H]1C1CCCCC1)c1csc(N)n1)C(=O)O
InChIInChI=1S/C18H25N5O8S2/c1-18(2,16(26)27)31-22-11(10-8-32-17(19)20-10)14(24)21-12-13(9-6-4-3-5-7-9)23(15(12)25)33(28,29)30/h8-9,12-13H,3-7H2,1-2H3,(H2,19,20)(H,21,24)(H,26,27)(H,28,29,30)/t12-,13-/m1/s1
InChIKeyYCCUPGOYPUTYIZ-CHWSQXEVSA-N
MW503.56 g/mol
LogP0.39
Rot. Bonds8

About 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-cyclohexyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-cyclohexyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 54500573) has the molecular formula C18H25N5O8S2 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-cyclohexyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-cyclohexyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
PubChem CID54500573
Molecular FormulaC18H25N5O8S2
Molecular Weight503.56 g/mol
Exact Mass503.11
IUPAC Name2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-cyclohexyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
SMILESCC(C)(ON=C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@@H]1C1CCCCC1)c1csc(N)n1)C(=O)O
InChIInChI=1S/C18H25N5O8S2/c1-18(2,16(26)27)31-22-11(10-8-32-17(19)20-10)14(24)21-12-13(9-6-4-3-5-7-9)23(15(12)25)33(28,29)30/h8-9,12-13H,3-7H2,1-2H3,(H2,19,20)(H,21,24)(H,26,27)(H,28,29,30)/t12-,13-/m1/s1
InChIKeyYCCUPGOYPUTYIZ-CHWSQXEVSA-N
XLogP0.39
TPSA201.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride
CID 175568359
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 86740445
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 54021152
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(fluoromethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 171319130
2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-azido-4-oxo-1-sulfoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 14257313
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(propan-2-ylamino)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-2-methylpropanoic acid
CID 167171382
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-[(carbamoylamino)carbamoyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 54313965
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(carbamoyloxymethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 13470809
2-[[2-[[(2R,3R)-2-(acetyloxymethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 88627480
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(1-methoxy-2-oxoethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 57302925
2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(cyanomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 88628637
2-[(Z)-[2-[[(2R)-2-[[(3R)-3-amino-2-oxopyrrolidin-1-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 144934593

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-cyclohexyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-cyclohexyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 54500573) is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-cyclohexyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-cyclohexyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-cyclohexyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(ON=C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@@H]1C1CCCCC1)c1csc(N)n1)C(=O)O.
What is the InChIKey of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-cyclohexyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
The InChIKey is YCCUPGOYPUTYIZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H25N5O8S2/c1-18(2,16(26)27)31-22-11(10-8-32-17(19)20-10)14(24)21-12-13(9-6-4-3-5-7-9)23(15(12)25)33(28,29)30/h8-9,12-13H,3-7H2,1-2H3,(H2,19,20)(H,21,24)(H,26,27)(H,28,29,30)/t12-,13-/m1/s1.
What are the key properties of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-cyclohexyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-cyclohexyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 503.56 g/mol, XLogP of 0.39, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-cyclohexyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 54500573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).