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

C30H30N4O9 — CID 86739640

IUPAC2-amino-4-[4-[C-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid
SMILESNC(CCOc1ccc(C(=NO)C(=O)NC2CN(C(C(=O)O)c3ccc(OCc4ccccc4)cc3)C2=O)cc1)C(=O)O
InChIInChI=1S/C30H30N4O9/c31-23(29(37)38)14-15-42-21-10-6-19(7-11-21)25(33-41)27(35)32-24-16-34(28(24)36)26(30(39)40)20-8-12-22(13-9-20)43-17-18-4-2-1-3-5-18/h1-13,23-24,26,41H,14-17,31H2,(H,32,35)(H,37,38)(H,39,40)
InChIKeyPACKDRMXLNPOCY-UHFFFAOYSA-N
MW590.59 g/mol
LogP1.78
Rot. Bonds14

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

2-amino-4-[4-[C-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid (PubChem CID 86739640) has the molecular formula C30H30N4O9 and a molecular weight of 590.59 g/mol. Its IUPAC name is 2-amino-4-[4-[C-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[4-[C-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid
PubChem CID86739640
Molecular FormulaC30H30N4O9
Molecular Weight590.59 g/mol
Exact Mass590.20
IUPAC Name2-amino-4-[4-[C-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid
SMILESNC(CCOc1ccc(C(=NO)C(=O)NC2CN(C(C(=O)O)c3ccc(OCc4ccccc4)cc3)C2=O)cc1)C(=O)O
InChIInChI=1S/C30H30N4O9/c31-23(29(37)38)14-15-42-21-10-6-19(7-11-21)25(33-41)27(35)32-24-16-34(28(24)36)26(30(39)40)20-8-12-22(13-9-20)43-17-18-4-2-1-3-5-18/h1-13,23-24,26,41H,14-17,31H2,(H,32,35)(H,37,38)(H,39,40)
InChIKeyPACKDRMXLNPOCY-UHFFFAOYSA-N
XLogP1.78
TPSA201.08 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.59
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[(Z)-C-[[1-[carboxy(phenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid
CID 10005551
(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
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-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoic acid
CID 173412801
benzyl (2R)-2-[(3R)-2-oxo-3-prop-1-en-2-ylazetidin-1-yl]-2-(4-phenylmethoxyphenyl)acetate
CID 134920392
2-amino-4-(4-phenylphenoxy)butanoic acid
CID 63041328
2-amino-4-(4-phenylmethoxyphenoxy)pentanedioic acid
CID 22107092
benzyl 2-amino-4-phenoxybutanoate
CID 174617727
2-amino-4-[4-(3-oxo-3-phenylpropyl)phenoxy]butanoic acid
CID 70571402
(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[C-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid?
The IUPAC name of 2-amino-4-[4-[C-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid (CID 86739640) is 2-amino-4-[4-[C-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-amino-4-[4-[C-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid?
The canonical SMILES for 2-amino-4-[4-[C-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid is NC(CCOc1ccc(C(=NO)C(=O)NC2CN(C(C(=O)O)c3ccc(OCc4ccccc4)cc3)C2=O)cc1)C(=O)O.
What is the InChIKey of 2-amino-4-[4-[C-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid?
The InChIKey is PACKDRMXLNPOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O9/c31-23(29(37)38)14-15-42-21-10-6-19(7-11-21)25(33-41)27(35)32-24-16-34(28(24)36)26(30(39)40)20-8-12-22(13-9-20)43-17-18-4-2-1-3-5-18/h1-13,23-24,26,41H,14-17,31H2,(H,32,35)(H,37,38)(H,39,40).
What are the key properties of 2-amino-4-[4-[C-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid?
2-amino-4-[4-[C-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid has a molecular weight of 590.59 g/mol, XLogP of 1.78, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[C-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid is sourced from PubChem (CID 86739640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).