2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]phenoxy]acetic acid;hydrochloride

C26H26ClN3O6 — CID 67569303

IUPAC2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]phenoxy]acetic acid;hydrochloride
SMILESCOc1ccc(C[C@H](NC(=O)c2ccc(C=NN)cc2)C(=O)c2ccc(OCC(=O)O)cc2)cc1.Cl
InChIInChI=1S/C26H25N3O6.ClH/c1-34-21-10-4-17(5-11-21)14-23(29-26(33)20-6-2-18(3-7-20)15-28-27)25(32)19-8-12-22(13-9-19)35-16-24(30)31;/h2-13,15,23H,14,16,27H2,1H3,(H,29,33)(H,30,31);1H/t23-;/m0./s1
InChIKeyUFLKGZIILQVDIK-BQAIUKQQSA-N
MW511.96 g/mol
LogP3.10
Rot. Bonds11

About 2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]phenoxy]acetic acid;hydrochloride

2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]phenoxy]acetic acid;hydrochloride (PubChem CID 67569303) has the molecular formula C26H26ClN3O6 and a molecular weight of 511.96 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]phenoxy]acetic acid;hydrochloride
PubChem CID67569303
Molecular FormulaC26H26ClN3O6
Molecular Weight511.96 g/mol
Exact Mass511.15
IUPAC Name2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]phenoxy]acetic acid;hydrochloride
SMILESCOc1ccc(C[C@H](NC(=O)c2ccc(C=NN)cc2)C(=O)c2ccc(OCC(=O)O)cc2)cc1.Cl
InChIInChI=1S/C26H25N3O6.ClH/c1-34-21-10-4-17(5-11-21)14-23(29-26(33)20-6-2-18(3-7-20)15-28-27)25(32)19-8-12-22(13-9-19)35-16-24(30)31;/h2-13,15,23H,14,16,27H2,1H3,(H,29,33)(H,30,31);1H/t23-;/m0./s1
InChIKeyUFLKGZIILQVDIK-BQAIUKQQSA-N
XLogP3.10
TPSA140.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.96
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)-3-[4-(2-methoxyethoxy)phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]benzoyl]amino]propanoyl]phenoxy]acetic acid
CID 67570076
[2-[4-[(2S)-2-[[4-[(E)-hydrazinylidenemethyl]benzoyl]amino]-3-hydroxypropanoyl]phenoxy]acetyl] 2,2,2-trifluoroacetate
CID 142661754
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
N-[(E)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-methoxybenzamide
CID 6874443
(2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate
CID 70050016
2-[4-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 4035546
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid
CID 2907634
2-[4-[(Z)-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8518057

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]phenoxy]acetic acid;hydrochloride (CID 67569303) is 2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]phenoxy]acetic acid;hydrochloride is COc1ccc(C[C@H](NC(=O)c2ccc(C=NN)cc2)C(=O)c2ccc(OCC(=O)O)cc2)cc1.Cl.
What is the InChIKey of 2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]phenoxy]acetic acid;hydrochloride?
The InChIKey is UFLKGZIILQVDIK-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H25N3O6.ClH/c1-34-21-10-4-17(5-11-21)14-23(29-26(33)20-6-2-18(3-7-20)15-28-27)25(32)19-8-12-22(13-9-19)35-16-24(30)31;/h2-13,15,23H,14,16,27H2,1H3,(H,29,33)(H,30,31);1H/t23-;/m0./s1.
What are the key properties of 2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]phenoxy]acetic acid;hydrochloride?
2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]phenoxy]acetic acid;hydrochloride has a molecular weight of 511.96 g/mol, XLogP of 3.10, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 67569303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).