2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C21H23N3O6 — CID 8990088

IUPAC2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=N\NC(=O)C(=O)N[C@@H](C)c2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C21H23N3O6/c1-3-29-18-11-15(9-10-17(18)30-13-19(25)26)12-22-24-21(28)20(27)23-14(2)16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)/b22-12-/t14-/m0/s1
InChIKeySMORDVLYSXVCET-ZDXHCBJDSA-N
MW413.43 g/mol
LogP1.88
Rot. Bonds9

About 2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 8990088) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID8990088
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=N\NC(=O)C(=O)N[C@@H](C)c2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C21H23N3O6/c1-3-29-18-11-15(9-10-17(18)30-13-19(25)26)12-22-24-21(28)20(27)23-14(2)16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)/b22-12-/t14-/m0/s1
InChIKeySMORDVLYSXVCET-ZDXHCBJDSA-N
XLogP1.88
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8932047
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 4116439
N'-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 8901068
2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate
CID 8897754
N'-[(Z)-[3-ethoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 40977454
N'-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-propan-2-yloxamide
CID 9351747
N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8900767
2-[4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 8990084
N'-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 8931487
N'-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8931482
N'-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8931357
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 135699327

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 8990088) is 2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is CCOc1cc(/C=N\NC(=O)C(=O)N[C@@H](C)c2ccccc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is SMORDVLYSXVCET-ZDXHCBJDSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-3-29-18-11-15(9-10-17(18)30-13-19(25)26)12-22-24-21(28)20(27)23-14(2)16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)/b22-12-/t14-/m0/s1.
What are the key properties of 2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 413.43 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 8990088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).