(1E,2R,3S)-1-[[(2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoyl]hydrazinylidene]-4-hydroxy-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate

C19H23N4O9S- — CID 156508967

IUPAC(1E,2R,3S)-1-[[(2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoyl]hydrazinylidene]-4-hydroxy-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate
SMILESC[C@H](NC(=O)c1ccc(O)c(O)c1)C(=O)N/N=C/[C@@](C)([C@H](C(=O)O)N1C(=O)C[C@H]1C)S(=O)[O-]
InChIInChI=1S/C19H24N4O9S/c1-9-6-14(26)23(9)15(18(29)30)19(3,33(31)32)8-20-22-16(27)10(2)21-17(28)11-4-5-12(24)13(25)7-11/h4-5,7-10,15,24-25H,6H2,1-3H3,(H,21,28)(H,22,27)(H,29,30)(H,31,32)/p-1/b20-8+/t9-,10+,15+,19+/m1/s1
InChIKeyYSELBBJLLCQPNB-RFCMLEQXSA-M
MW483.48 g/mol
LogP-0.97
Rot. Bonds9

About (1E,2R,3S)-1-[[(2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoyl]hydrazinylidene]-4-hydroxy-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate

(1E,2R,3S)-1-[[(2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoyl]hydrazinylidene]-4-hydroxy-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate (PubChem CID 156508967) has the molecular formula C19H23N4O9S- and a molecular weight of 483.48 g/mol. Its IUPAC name is (1E,2R,3S)-1-[[(2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoyl]hydrazinylidene]-4-hydroxy-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate.

Molecular Properties

Compound Name(1E,2R,3S)-1-[[(2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoyl]hydrazinylidene]-4-hydroxy-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate
PubChem CID156508967
Molecular FormulaC19H23N4O9S-
Molecular Weight483.48 g/mol
Exact Mass483.12
IUPAC Name(1E,2R,3S)-1-[[(2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoyl]hydrazinylidene]-4-hydroxy-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate
SMILESC[C@H](NC(=O)c1ccc(O)c(O)c1)C(=O)N/N=C/[C@@](C)([C@H](C(=O)O)N1C(=O)C[C@H]1C)S(=O)[O-]
InChIInChI=1S/C19H24N4O9S/c1-9-6-14(26)23(9)15(18(29)30)19(3,33(31)32)8-20-22-16(27)10(2)21-17(28)11-4-5-12(24)13(25)7-11/h4-5,7-10,15,24-25H,6H2,1-3H3,(H,21,28)(H,22,27)(H,29,30)(H,31,32)/p-1/b20-8+/t9-,10+,15+,19+/m1/s1
InChIKeyYSELBBJLLCQPNB-RFCMLEQXSA-M
XLogP-0.97
TPSA208.76 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze (1E,2R,3S)-1-[[(2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoyl]hydrazinylidene]-4-hydroxy-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1E,2R,3S)-1-[[(2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoyl]hydrazinylidene]-4-hydroxy-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate?
The IUPAC name of (1E,2R,3S)-1-[[(2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoyl]hydrazinylidene]-4-hydroxy-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate (CID 156508967) is (1E,2R,3S)-1-[[(2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoyl]hydrazinylidene]-4-hydroxy-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate.
What is the SMILES notation for (1E,2R,3S)-1-[[(2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoyl]hydrazinylidene]-4-hydroxy-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate?
The canonical SMILES for (1E,2R,3S)-1-[[(2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoyl]hydrazinylidene]-4-hydroxy-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate is C[C@H](NC(=O)c1ccc(O)c(O)c1)C(=O)N/N=C/[C@@](C)([C@H](C(=O)O)N1C(=O)C[C@H]1C)S(=O)[O-].
What is the InChIKey of (1E,2R,3S)-1-[[(2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoyl]hydrazinylidene]-4-hydroxy-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate?
The InChIKey is YSELBBJLLCQPNB-RFCMLEQXSA-M. The full InChI is InChI=1S/C19H24N4O9S/c1-9-6-14(26)23(9)15(18(29)30)19(3,33(31)32)8-20-22-16(27)10(2)21-17(28)11-4-5-12(24)13(25)7-11/h4-5,7-10,15,24-25H,6H2,1-3H3,(H,21,28)(H,22,27)(H,29,30)(H,31,32)/p-1/b20-8+/t9-,10+,15+,19+/m1/s1.
What are the key properties of (1E,2R,3S)-1-[[(2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoyl]hydrazinylidene]-4-hydroxy-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate?
(1E,2R,3S)-1-[[(2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoyl]hydrazinylidene]-4-hydroxy-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate has a molecular weight of 483.48 g/mol, XLogP of -0.97, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2R,3S)-1-[[(2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoyl]hydrazinylidene]-4-hydroxy-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate is sourced from PubChem (CID 156508967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).