[(2R,3S)-3-[benzyl(carboxy)amino]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-2-yl]methylimino-iminoazanium

C21H24N5O5+ — CID 118379450

IUPAC[(2R,3S)-3-[benzyl(carboxy)amino]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-2-yl]methylimino-iminoazanium
SMILESCOc1ccc(CN2C(=O)[C@@H](N(Cc3ccccc3)C(=O)O)[C@H]2CN=[N+]=N)c(OC)c1
InChIInChI=1S/C21H23N5O5/c1-30-16-9-8-15(18(10-16)31-2)13-25-17(11-23-24-22)19(20(25)27)26(21(28)29)12-14-6-4-3-5-7-14/h3-10,17,19,22H,11-13H2,1-2H3/p+1/t17-,19+/m1/s1
InChIKeyZDCFZNFRRQMABQ-MJGOQNOKSA-O
MW426.45 g/mol
LogP2.51
Rot. Bonds9

About [(2R,3S)-3-[benzyl(carboxy)amino]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-2-yl]methylimino-iminoazanium

[(2R,3S)-3-[benzyl(carboxy)amino]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-2-yl]methylimino-iminoazanium (PubChem CID 118379450) has the molecular formula C21H24N5O5+ and a molecular weight of 426.45 g/mol. Its IUPAC name is [(2R,3S)-3-[benzyl(carboxy)amino]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-2-yl]methylimino-iminoazanium.

Molecular Properties

Compound Name[(2R,3S)-3-[benzyl(carboxy)amino]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-2-yl]methylimino-iminoazanium
PubChem CID118379450
Molecular FormulaC21H24N5O5+
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name[(2R,3S)-3-[benzyl(carboxy)amino]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-2-yl]methylimino-iminoazanium
SMILESCOc1ccc(CN2C(=O)[C@@H](N(Cc3ccccc3)C(=O)O)[C@H]2CN=[N+]=N)c(OC)c1
InChIInChI=1S/C21H23N5O5/c1-30-16-9-8-15(18(10-16)31-2)13-25-17(11-23-24-22)19(20(25)27)26(21(28)29)12-14-6-4-3-5-7-14/h3-10,17,19,22H,11-13H2,1-2H3/p+1/t17-,19+/m1/s1
InChIKeyZDCFZNFRRQMABQ-MJGOQNOKSA-O
XLogP2.51
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 118379364
benzyl-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 118379479
benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 118379723
benzyl-[(2R,3R)-2-[(1S)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 54110712
benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-oxoazetidin-3-yl]carbamic acid
CID 118379475
[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-methoxycarbonyl-4-oxoazetidin-3-yl]-phenylmethoxycarbamic acid
CID 18644494
(2S,5R)-2-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2,5-dihydropyridin-6-one
CID 11602763
benzyl N-[(2R,3S)-2-(aminomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 118411324
benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate
CID 131733785
N-benzyl-2-(2,4-dimethoxyphenyl)-N-methylacetamide
CID 110767880
benzyl N-[(2S,3R)-2-[(carbamoylamino)methyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 54088903
(3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one
CID 169259692

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[benzyl(carboxy)amino]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-2-yl]methylimino-iminoazanium?
The IUPAC name of [(2R,3S)-3-[benzyl(carboxy)amino]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-2-yl]methylimino-iminoazanium (CID 118379450) is [(2R,3S)-3-[benzyl(carboxy)amino]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-2-yl]methylimino-iminoazanium.
What is the SMILES notation for [(2R,3S)-3-[benzyl(carboxy)amino]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-2-yl]methylimino-iminoazanium?
The canonical SMILES for [(2R,3S)-3-[benzyl(carboxy)amino]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-2-yl]methylimino-iminoazanium is COc1ccc(CN2C(=O)[C@@H](N(Cc3ccccc3)C(=O)O)[C@H]2CN=[N+]=N)c(OC)c1.
What is the InChIKey of [(2R,3S)-3-[benzyl(carboxy)amino]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-2-yl]methylimino-iminoazanium?
The InChIKey is ZDCFZNFRRQMABQ-MJGOQNOKSA-O. The full InChI is InChI=1S/C21H23N5O5/c1-30-16-9-8-15(18(10-16)31-2)13-25-17(11-23-24-22)19(20(25)27)26(21(28)29)12-14-6-4-3-5-7-14/h3-10,17,19,22H,11-13H2,1-2H3/p+1/t17-,19+/m1/s1.
What are the key properties of [(2R,3S)-3-[benzyl(carboxy)amino]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-2-yl]methylimino-iminoazanium?
[(2R,3S)-3-[benzyl(carboxy)amino]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-2-yl]methylimino-iminoazanium has a molecular weight of 426.45 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[benzyl(carboxy)amino]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-2-yl]methylimino-iminoazanium is sourced from PubChem (CID 118379450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).