2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid

C21H24N6O10S2 — CID 172955638

IUPAC2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid
SMILES[H]/N=C(\N)c1ccc(OCC(O/N=C(\C(=O)C[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)cc1
InChIInChI=1S/C21H24N6O10S2/c1-21(2)12(18(29)27(21)37-39(32,33)34)7-14(28)16(13-9-38-20(24)25-13)26-36-15(19(30)31)8-35-11-5-3-10(4-6-11)17(22)23/h3-6,9,12,15H,7-8H2,1-2H3,(H3,22,23)(H2,24,25)(H,30,31)(H,32,33,34)/b26-16-/t12-,15?/m1/s1
InChIKeyGWSAXIPRABFYEH-KFDVNYHMSA-N
MW584.59 g/mol
LogP0.19
Rot. Bonds13

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid (PubChem CID 172955638) has the molecular formula C21H24N6O10S2 and a molecular weight of 584.59 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid.

Molecular Properties

Compound Name2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid
PubChem CID172955638
Molecular FormulaC21H24N6O10S2
Molecular Weight584.59 g/mol
Exact Mass584.10
IUPAC Name2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid
SMILES[H]/N=C(\N)c1ccc(OCC(O/N=C(\C(=O)C[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)cc1
InChIInChI=1S/C21H24N6O10S2/c1-21(2)12(18(29)27(21)37-39(32,33)34)7-14(28)16(13-9-38-20(24)25-13)26-36-15(19(30)31)8-35-11-5-3-10(4-6-11)17(22)23/h3-6,9,12,15H,7-8H2,1-2H3,(H3,22,23)(H2,24,25)(H,30,31)(H,32,33,34)/b26-16-/t12-,15?/m1/s1
InChIKeyGWSAXIPRABFYEH-KFDVNYHMSA-N
XLogP0.19
TPSA257.88 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.59
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-(N'-butylcarbamimidoyl)phenoxy]propanoic acid
CID 172939275
(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-(1,2,4-trimethylpyrazol-2-ium-5-yl)phenoxy]propanoic acid
CID 172937543
(2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-(cyclobutylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid
CID 172951878
(2S)-3-[4-[2-amino-1-(3-aminopropyl)imidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid
CID 172934170
(2S)-3-[[2-[N'-(2-aminoethoxy)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid
CID 172937412
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid
CID 172918375
(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-(2-butylquinolin-6-yl)oxypropanoic acid
CID 172941299
[(3S)-3-[(3Z)-3-[2-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
CID 172973459
(2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[4-[1-[3-[[(2S)-2,3-dihydroxypropyl]amino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoic acid
CID 172949356
[3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(6-carbamimidoyl-3-pyridinyl)oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
CID 172920704
(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid
CID 172948795
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]quinolin-6-yl]oxypropanoic acid
CID 172980952

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid?
The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid (CID 172955638) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid.
What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid?
The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid is [H]/N=C(\N)c1ccc(OCC(O/N=C(\C(=O)C[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)cc1.
What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid?
The InChIKey is GWSAXIPRABFYEH-KFDVNYHMSA-N. The full InChI is InChI=1S/C21H24N6O10S2/c1-21(2)12(18(29)27(21)37-39(32,33)34)7-14(28)16(13-9-38-20(24)25-13)26-36-15(19(30)31)8-35-11-5-3-10(4-6-11)17(22)23/h3-6,9,12,15H,7-8H2,1-2H3,(H3,22,23)(H2,24,25)(H,30,31)(H,32,33,34)/b26-16-/t12-,15?/m1/s1.
What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid?
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid has a molecular weight of 584.59 g/mol, XLogP of 0.19, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid is sourced from PubChem (CID 172955638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).