[2-[4-[(2S)-2-[[4-[(E)-hydrazinylidenemethyl]benzoyl]amino]-3-hydroxypropanoyl]phenoxy]acetyl] 2,2,2-trifluoroacetate

C21H18F3N3O7 — CID 142661754

IUPAC[2-[4-[(2S)-2-[[4-[(E)-hydrazinylidenemethyl]benzoyl]amino]-3-hydroxypropanoyl]phenoxy]acetyl] 2,2,2-trifluoroacetate
SMILESN/N=C/c1ccc(C(=O)N[C@@H](CO)C(=O)c2ccc(OCC(=O)OC(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H18F3N3O7/c22-21(23,24)20(32)34-17(29)11-33-15-7-5-13(6-8-15)18(30)16(10-28)27-19(31)14-3-1-12(2-4-14)9-26-25/h1-9,16,28H,10-11,25H2,(H,27,31)/b26-9+/t16-/m0/s1
InChIKeyAZZBZHLSIRDBBE-LZPWANIMSA-N
MW481.38 g/mol
LogP0.96
Rot. Bonds9

About [2-[4-[(2S)-2-[[4-[(E)-hydrazinylidenemethyl]benzoyl]amino]-3-hydroxypropanoyl]phenoxy]acetyl] 2,2,2-trifluoroacetate

[2-[4-[(2S)-2-[[4-[(E)-hydrazinylidenemethyl]benzoyl]amino]-3-hydroxypropanoyl]phenoxy]acetyl] 2,2,2-trifluoroacetate (PubChem CID 142661754) has the molecular formula C21H18F3N3O7 and a molecular weight of 481.38 g/mol. Its IUPAC name is [2-[4-[(2S)-2-[[4-[(E)-hydrazinylidenemethyl]benzoyl]amino]-3-hydroxypropanoyl]phenoxy]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[4-[(2S)-2-[[4-[(E)-hydrazinylidenemethyl]benzoyl]amino]-3-hydroxypropanoyl]phenoxy]acetyl] 2,2,2-trifluoroacetate
PubChem CID142661754
Molecular FormulaC21H18F3N3O7
Molecular Weight481.38 g/mol
Exact Mass481.11
IUPAC Name[2-[4-[(2S)-2-[[4-[(E)-hydrazinylidenemethyl]benzoyl]amino]-3-hydroxypropanoyl]phenoxy]acetyl] 2,2,2-trifluoroacetate
SMILESN/N=C/c1ccc(C(=O)N[C@@H](CO)C(=O)c2ccc(OCC(=O)OC(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H18F3N3O7/c22-21(23,24)20(32)34-17(29)11-33-15-7-5-13(6-8-15)18(30)16(10-28)27-19(31)14-3-1-12(2-4-14)9-26-25/h1-9,16,28H,10-11,25H2,(H,27,31)/b26-9+/t16-/m0/s1
InChIKeyAZZBZHLSIRDBBE-LZPWANIMSA-N
XLogP0.96
TPSA157.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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

2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-phenylpropanoyl]phenoxy]acetic acid
CID 67569203
2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid
CID 67569316
2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide
CID 67569315
2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]phenoxy]acetic acid;hydrochloride
CID 67569303
ethyl 2-[4-[3-hydroxy-2-[[4-[(E)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate
CID 19691679
methyl 2-[4-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 94833156
methyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3339752
N-[(E)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-fluorobenzamide
CID 96885337
2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 45109462
methyl 4-[3-(4-methanehydrazonoylphenoxy)propoxy]benzoate
CID 168531338
ethyl 2-[4-[3-methoxy-2-[[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate
CID 19691805
ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid
CID 86754677

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-2-[[4-[(E)-hydrazinylidenemethyl]benzoyl]amino]-3-hydroxypropanoyl]phenoxy]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[4-[(2S)-2-[[4-[(E)-hydrazinylidenemethyl]benzoyl]amino]-3-hydroxypropanoyl]phenoxy]acetyl] 2,2,2-trifluoroacetate (CID 142661754) is [2-[4-[(2S)-2-[[4-[(E)-hydrazinylidenemethyl]benzoyl]amino]-3-hydroxypropanoyl]phenoxy]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[4-[(2S)-2-[[4-[(E)-hydrazinylidenemethyl]benzoyl]amino]-3-hydroxypropanoyl]phenoxy]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[4-[(2S)-2-[[4-[(E)-hydrazinylidenemethyl]benzoyl]amino]-3-hydroxypropanoyl]phenoxy]acetyl] 2,2,2-trifluoroacetate is N/N=C/c1ccc(C(=O)N[C@@H](CO)C(=O)c2ccc(OCC(=O)OC(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of [2-[4-[(2S)-2-[[4-[(E)-hydrazinylidenemethyl]benzoyl]amino]-3-hydroxypropanoyl]phenoxy]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is AZZBZHLSIRDBBE-LZPWANIMSA-N. The full InChI is InChI=1S/C21H18F3N3O7/c22-21(23,24)20(32)34-17(29)11-33-15-7-5-13(6-8-15)18(30)16(10-28)27-19(31)14-3-1-12(2-4-14)9-26-25/h1-9,16,28H,10-11,25H2,(H,27,31)/b26-9+/t16-/m0/s1.
What are the key properties of [2-[4-[(2S)-2-[[4-[(E)-hydrazinylidenemethyl]benzoyl]amino]-3-hydroxypropanoyl]phenoxy]acetyl] 2,2,2-trifluoroacetate?
[2-[4-[(2S)-2-[[4-[(E)-hydrazinylidenemethyl]benzoyl]amino]-3-hydroxypropanoyl]phenoxy]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 481.38 g/mol, XLogP of 0.96, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-2-[[4-[(E)-hydrazinylidenemethyl]benzoyl]amino]-3-hydroxypropanoyl]phenoxy]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142661754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).