2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-phenylpropanoyl]phenoxy]acetic acid

C25H23N3O5 — CID 67569203

IUPAC2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-phenylpropanoyl]phenoxy]acetic acid
SMILESNN=Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C25H23N3O5/c26-27-15-18-6-8-20(9-7-18)25(32)28-22(14-17-4-2-1-3-5-17)24(31)19-10-12-21(13-11-19)33-16-23(29)30/h1-13,15,22H,14,16,26H2,(H,28,32)(H,29,30)/t22-/m0/s1
InChIKeyLONWZJXYGRSYRZ-QFIPXVFZSA-N
MW445.48 g/mol
LogP2.67
Rot. Bonds10

About 2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-phenylpropanoyl]phenoxy]acetic acid

2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-phenylpropanoyl]phenoxy]acetic acid (PubChem CID 67569203) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-phenylpropanoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-phenylpropanoyl]phenoxy]acetic acid
PubChem CID67569203
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-phenylpropanoyl]phenoxy]acetic acid
SMILESNN=Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C25H23N3O5/c26-27-15-18-6-8-20(9-7-18)25(32)28-22(14-17-4-2-1-3-5-17)24(31)19-10-12-21(13-11-19)33-16-23(29)30/h1-13,15,22H,14,16,26H2,(H,28,32)(H,29,30)/t22-/m0/s1
InChIKeyLONWZJXYGRSYRZ-QFIPXVFZSA-N
XLogP2.67
TPSA131.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)propanoyl]phenoxy]acetic acid;hydrochloride
CID 67569303
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
2-[4-[(Z)-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8518057
(2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate
CID 70050016
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493
1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide
CID 102065474
(2R)-2-[(4-ethoxybenzoyl)amino]-3-phenylpropanoate
CID 6947599
N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-phenylbenzamide
CID 24819612
2-[4-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 956205

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-phenylpropanoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-phenylpropanoyl]phenoxy]acetic acid (CID 67569203) is 2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-phenylpropanoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-phenylpropanoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-phenylpropanoyl]phenoxy]acetic acid is NN=Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)c2ccc(OCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-phenylpropanoyl]phenoxy]acetic acid?
The InChIKey is LONWZJXYGRSYRZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23N3O5/c26-27-15-18-6-8-20(9-7-18)25(32)28-22(14-17-4-2-1-3-5-17)24(31)19-10-12-21(13-11-19)33-16-23(29)30/h1-13,15,22H,14,16,26H2,(H,28,32)(H,29,30)/t22-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-phenylpropanoyl]phenoxy]acetic acid?
2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-phenylpropanoyl]phenoxy]acetic acid has a molecular weight of 445.48 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-phenylpropanoyl]phenoxy]acetic acid is sourced from PubChem (CID 67569203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).