2-[(Z)-[3-[(2S,3S)-2-[[5-(aminomethyl)tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[5-[(diaminomethylideneamino)methyl]tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid

C33H44N20O16S4 — CID 172986620

IUPAC2-[(Z)-[3-[(2S,3S)-2-[[5-(aminomethyl)tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[5-[(diaminomethylideneamino)methyl]tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
SMILESCC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1nnc(CN)n1)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1nnc(CN=C(N)N)n1)c1csc(N)n1)C(=O)O
InChIInChI=1S/C17H23N11O8S2.C16H21N9O8S2/c1-17(2,14(31)32)36-25-12(8-6-37-16(20)22-8)10(29)3-7-9(28(13(7)30)38(33,34)35)5-27-24-11(23-26-27)4-21-15(18)19;1-16(2,14(28)29)33-22-12(8-6-34-15(18)19-8)10(26)3-7-9(25(13(7)27)35(30,31)32)5-24-21-11(4-17)20-23-24/h6-7,9H,3-5H2,1-2H3,(H2,20,22)(H,31,32)(H4,18,19,21)(H,33,34,35);6-7,9H,3-5,17H2,1-2H3,(H2,18,19)(H,28,29)(H,30,31,32)/b25-12-;22-12-/t2*7-,9+/m00/s1
InChIKeyVYZYDNBLGWTECK-QZZNMBRMSA-N
MW1105.11 g/mol
LogP-4.60
Rot. Bonds23

About 2-[(Z)-[3-[(2S,3S)-2-[[5-(aminomethyl)tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[5-[(diaminomethylideneamino)methyl]tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[3-[(2S,3S)-2-[[5-(aminomethyl)tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[5-[(diaminomethylideneamino)methyl]tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 172986620) has the molecular formula C33H44N20O16S4 and a molecular weight of 1105.11 g/mol. Its IUPAC name is 2-[(Z)-[3-[(2S,3S)-2-[[5-(aminomethyl)tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[5-[(diaminomethylideneamino)methyl]tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(Z)-[3-[(2S,3S)-2-[[5-(aminomethyl)tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[5-[(diaminomethylideneamino)methyl]tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
PubChem CID172986620
Molecular FormulaC33H44N20O16S4
Molecular Weight1105.11 g/mol
Exact Mass1104.21
IUPAC Name2-[(Z)-[3-[(2S,3S)-2-[[5-(aminomethyl)tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[5-[(diaminomethylideneamino)methyl]tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
SMILESCC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1nnc(CN)n1)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1nnc(CN=C(N)N)n1)c1csc(N)n1)C(=O)O
InChIInChI=1S/C17H23N11O8S2.C16H21N9O8S2/c1-17(2,14(31)32)36-25-12(8-6-37-16(20)22-8)10(29)3-7-9(28(13(7)30)38(33,34)35)5-27-24-11(23-26-27)4-21-15(18)19;1-16(2,14(28)29)33-22-12(8-6-34-15(18)19-8)10(26)3-7-9(25(13(7)27)35(30,31)32)5-24-21-11(4-17)20-23-24/h6-7,9H,3-5H2,1-2H3,(H2,20,22)(H,31,32)(H4,18,19,21)(H,33,34,35);6-7,9H,3-5,17H2,1-2H3,(H2,18,19)(H,28,29)(H,30,31,32)/b25-12-;22-12-/t2*7-,9+/m00/s1
InChIKeyVYZYDNBLGWTECK-QZZNMBRMSA-N
XLogP-4.60
TPSA556.72 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.11
LogP ≤ 5-4.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

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'}

Analyze 2-[(Z)-[3-[(2S,3S)-2-[[5-(aminomethyl)tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[5-[(diaminomethylideneamino)methyl]tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid with MolForge

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Related Compounds

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
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
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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[(5-methyltetrazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 118393781
1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4,5-bis(aminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid
CID 172947139
2-[[2-[[2-[[3-(aminomethyl)-1,2,4-triazol-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 123418296
2-[(Z)-[2-[[2-[[5-(aminomethyl)tetrazol-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 139321723
2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 118379929
1-[(Z)-[3-[(2S,3S)-2-[[4-[[(2-aminoacetyl)amino]methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid
CID 172923061
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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 118393380

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[3-[(2S,3S)-2-[[5-(aminomethyl)tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[5-[(diaminomethylideneamino)methyl]tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[(Z)-[3-[(2S,3S)-2-[[5-(aminomethyl)tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[5-[(diaminomethylideneamino)methyl]tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid (CID 172986620) is 2-[(Z)-[3-[(2S,3S)-2-[[5-(aminomethyl)tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[5-[(diaminomethylideneamino)methyl]tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[(Z)-[3-[(2S,3S)-2-[[5-(aminomethyl)tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[5-[(diaminomethylideneamino)methyl]tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[(Z)-[3-[(2S,3S)-2-[[5-(aminomethyl)tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[5-[(diaminomethylideneamino)methyl]tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid is CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1nnc(CN)n1)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1nnc(CN=C(N)N)n1)c1csc(N)n1)C(=O)O.
What is the InChIKey of 2-[(Z)-[3-[(2S,3S)-2-[[5-(aminomethyl)tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[5-[(diaminomethylideneamino)methyl]tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?
The InChIKey is VYZYDNBLGWTECK-QZZNMBRMSA-N. The full InChI is InChI=1S/C17H23N11O8S2.C16H21N9O8S2/c1-17(2,14(31)32)36-25-12(8-6-37-16(20)22-8)10(29)3-7-9(28(13(7)30)38(33,34)35)5-27-24-11(23-26-27)4-21-15(18)19;1-16(2,14(28)29)33-22-12(8-6-34-15(18)19-8)10(26)3-7-9(25(13(7)27)35(30,31)32)5-24-21-11(4-17)20-23-24/h6-7,9H,3-5H2,1-2H3,(H2,20,22)(H,31,32)(H4,18,19,21)(H,33,34,35);6-7,9H,3-5,17H2,1-2H3,(H2,18,19)(H,28,29)(H,30,31,32)/b25-12-;22-12-/t2*7-,9+/m00/s1.
What are the key properties of 2-[(Z)-[3-[(2S,3S)-2-[[5-(aminomethyl)tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[5-[(diaminomethylideneamino)methyl]tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?
2-[(Z)-[3-[(2S,3S)-2-[[5-(aminomethyl)tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[5-[(diaminomethylideneamino)methyl]tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 1105.11 g/mol, XLogP of -4.60, 23 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[3-[(2S,3S)-2-[[5-(aminomethyl)tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[5-[(diaminomethylideneamino)methyl]tetrazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 172986620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).