2-amino-4-[4-[(Z)-C-[[1-[carboxy(phenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid

C23H24N4O8 — CID 10005551

IUPAC2-amino-4-[4-[(Z)-C-[[1-[carboxy(phenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid
SMILESNC(CCOc1ccc(/C(=N/O)C(=O)NC2CN(C(C(=O)O)c3ccccc3)C2=O)cc1)C(=O)O
InChIInChI=1S/C23H24N4O8/c24-16(22(30)31)10-11-35-15-8-6-13(7-9-15)18(26-34)20(28)25-17-12-27(21(17)29)19(23(32)33)14-4-2-1-3-5-14/h1-9,16-17,19,34H,10-12,24H2,(H,25,28)(H,30,31)(H,32,33)/b26-18-
InChIKeyQHLZMEYRKOBONQ-ITYLOYPMSA-N
MW484.47 g/mol
LogP0.20
Rot. Bonds11

About 2-amino-4-[4-[(Z)-C-[[1-[carboxy(phenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid

2-amino-4-[4-[(Z)-C-[[1-[carboxy(phenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid (PubChem CID 10005551) has the molecular formula C23H24N4O8 and a molecular weight of 484.47 g/mol. Its IUPAC name is 2-amino-4-[4-[(Z)-C-[[1-[carboxy(phenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[4-[(Z)-C-[[1-[carboxy(phenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid
PubChem CID10005551
Molecular FormulaC23H24N4O8
Molecular Weight484.47 g/mol
Exact Mass484.16
IUPAC Name2-amino-4-[4-[(Z)-C-[[1-[carboxy(phenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid
SMILESNC(CCOc1ccc(/C(=N/O)C(=O)NC2CN(C(C(=O)O)c3ccccc3)C2=O)cc1)C(=O)O
InChIInChI=1S/C23H24N4O8/c24-16(22(30)31)10-11-35-15-8-6-13(7-9-15)18(26-34)20(28)25-17-12-27(21(17)29)19(23(32)33)14-4-2-1-3-5-14/h1-9,16-17,19,34H,10-12,24H2,(H,25,28)(H,30,31)(H,32,33)/b26-18-
InChIKeyQHLZMEYRKOBONQ-ITYLOYPMSA-N
XLogP0.20
TPSA191.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[4-[C-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid
CID 86739640
(2S)-2-amino-4-[4-[(Z)-C-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid
CID 6419424
(2R)-2-amino-4-[4-[(E)-C-[[(3S)-1-[(S)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]-4,4-dideuteriobutanoic acid
CID 71751132
(2S)-2-amino-4-[4-[(1S)-1-amino-2-[[(3R)-1-[(S)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoethyl]phenoxy]butanoic acid
CID 163032822
(2R)-2-amino-4-[4-[2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-nitroso-2-oxoethyl]phenoxy]butanoic acid
CID 123458385
2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoic acid
CID 173412801
2-amino-4-[4-[(E)-C-carbamoyl-N-hydroxycarbonimidoyl]phenoxy]butanoic acid
CID 173388109
methyl 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoate
CID 73188330
4-[4-[2-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-hydroxy-2-oxoethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 54005420
2-amino-4-(4-phenylphenoxy)butanoic acid
CID 63041328
2-amino-4-[4-(3-oxo-3-phenylpropyl)phenoxy]butanoic acid
CID 70571402
6-[4-[[3-[[2-[4-(3-amino-3-carboxypropoxy)phenyl]-2-formamidoacetyl]amino]-3-hydroxy-2-oxoazetidin-1-yl]-carboxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162996816

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(Z)-C-[[1-[carboxy(phenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid?
The IUPAC name of 2-amino-4-[4-[(Z)-C-[[1-[carboxy(phenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid (CID 10005551) is 2-amino-4-[4-[(Z)-C-[[1-[carboxy(phenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-amino-4-[4-[(Z)-C-[[1-[carboxy(phenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid?
The canonical SMILES for 2-amino-4-[4-[(Z)-C-[[1-[carboxy(phenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid is NC(CCOc1ccc(/C(=N/O)C(=O)NC2CN(C(C(=O)O)c3ccccc3)C2=O)cc1)C(=O)O.
What is the InChIKey of 2-amino-4-[4-[(Z)-C-[[1-[carboxy(phenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid?
The InChIKey is QHLZMEYRKOBONQ-ITYLOYPMSA-N. The full InChI is InChI=1S/C23H24N4O8/c24-16(22(30)31)10-11-35-15-8-6-13(7-9-15)18(26-34)20(28)25-17-12-27(21(17)29)19(23(32)33)14-4-2-1-3-5-14/h1-9,16-17,19,34H,10-12,24H2,(H,25,28)(H,30,31)(H,32,33)/b26-18-.
What are the key properties of 2-amino-4-[4-[(Z)-C-[[1-[carboxy(phenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid?
2-amino-4-[4-[(Z)-C-[[1-[carboxy(phenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid has a molecular weight of 484.47 g/mol, XLogP of 0.20, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[(Z)-C-[[1-[carboxy(phenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid is sourced from PubChem (CID 10005551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).