(2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid

C27H28N6O10S2 — CID 88628779

IUPAC(2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid
SMILESCC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1COC(N)=O)c1csc(N)n1)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28N6O10S2/c1-27(2,24(36)42-21(15-9-5-3-6-10-15)16-11-7-4-8-12-16)43-32-19(17-14-44-25(28)30-17)22(34)31-20-18(13-41-26(29)37)33(23(20)35)45(38,39)40/h3-12,14,18,20-21H,13H2,1-2H3,(H2,28,30)(H2,29,37)(H,31,34)(H,38,39,40)/b32-19-/t18-,20+/m0/s1
InChIKeyCLVJIIFZXQXMKR-WWZQITJSSA-N
MW660.69 g/mol
LogP1.15
Rot. Bonds12

About (2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid

(2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid (PubChem CID 88628779) has the molecular formula C27H28N6O10S2 and a molecular weight of 660.69 g/mol. Its IUPAC name is (2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid
PubChem CID88628779
Molecular FormulaC27H28N6O10S2
Molecular Weight660.69 g/mol
Exact Mass660.13
IUPAC Name(2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid
SMILESCC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1COC(N)=O)c1csc(N)n1)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28N6O10S2/c1-27(2,24(36)42-21(15-9-5-3-6-10-15)16-11-7-4-8-12-16)43-32-19(17-14-44-25(28)30-17)22(34)31-20-18(13-41-26(29)37)33(23(20)35)45(38,39)40/h3-12,14,18,20-21H,13H2,1-2H3,(H2,28,30)(H2,29,37)(H,31,34)(H,38,39,40)/b32-19-/t18-,20+/m0/s1
InChIKeyCLVJIIFZXQXMKR-WWZQITJSSA-N
XLogP1.15
TPSA242.90 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.69
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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'}

Analyze (2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid with MolForge

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Related Compounds

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
CID 173392088
CID 173392088
(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid
CID 15058134
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
(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylsulfonylethoxyimino)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid
CID 57226874
(2S,3S)-3-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-ethyl-4-oxoazetidine-1-sulfonic acid
CID 86741371
2-[(Z)-[2-[[(2R,3S)-2-[(3-aminopyrazol-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 118380033
2-[[2-[[(2R,3S)-2-[(3-aminopyrazol-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 154195832
sodium;(2S,3S)-3-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid;hydride
CID 173396937
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-[(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid (CID 88628779) is (2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid is CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1COC(N)=O)c1csc(N)n1)C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid?
The InChIKey is CLVJIIFZXQXMKR-WWZQITJSSA-N. The full InChI is InChI=1S/C27H28N6O10S2/c1-27(2,24(36)42-21(15-9-5-3-6-10-15)16-11-7-4-8-12-16)43-32-19(17-14-44-25(28)30-17)22(34)31-20-18(13-41-26(29)37)33(23(20)35)45(38,39)40/h3-12,14,18,20-21H,13H2,1-2H3,(H2,28,30)(H2,29,37)(H,31,34)(H,38,39,40)/b32-19-/t18-,20+/m0/s1.
What are the key properties of (2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid?
(2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid has a molecular weight of 660.69 g/mol, XLogP of 1.15, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 88628779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).