2-[4-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]benzoyl]amino]propanoyl]phenoxy]acetic acid

C33H37N3O9 — CID 67570076

IUPAC2-[4-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]benzoyl]amino]propanoyl]phenoxy]acetic acid
SMILESCOCCOc1ccc(C[C@H](NC(=O)c2ccc(C=NNC(=O)OC(C)(C)C)cc2)C(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C33H37N3O9/c1-33(2,3)45-32(41)36-34-20-23-5-9-25(10-6-23)31(40)35-28(19-22-7-13-26(14-8-22)43-18-17-42-4)30(39)24-11-15-27(16-12-24)44-21-29(37)38/h5-16,20,28H,17-19,21H2,1-4H3,(H,35,40)(H,36,41)(H,37,38)/t28-/m0/s1
InChIKeyOVEZMDKJZPJEGQ-NDEPHWFRSA-N
MW619.67 g/mol
LogP4.26
Rot. Bonds15

About 2-[4-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]benzoyl]amino]propanoyl]phenoxy]acetic acid

2-[4-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]benzoyl]amino]propanoyl]phenoxy]acetic acid (PubChem CID 67570076) has the molecular formula C33H37N3O9 and a molecular weight of 619.67 g/mol. Its IUPAC name is 2-[4-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]benzoyl]amino]propanoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]benzoyl]amino]propanoyl]phenoxy]acetic acid
PubChem CID67570076
Molecular FormulaC33H37N3O9
Molecular Weight619.67 g/mol
Exact Mass619.25
IUPAC Name2-[4-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]benzoyl]amino]propanoyl]phenoxy]acetic acid
SMILESCOCCOc1ccc(C[C@H](NC(=O)c2ccc(C=NNC(=O)OC(C)(C)C)cc2)C(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C33H37N3O9/c1-33(2,3)45-32(41)36-34-20-23-5-9-25(10-6-23)31(40)35-28(19-22-7-13-26(14-8-22)43-18-17-42-4)30(39)24-11-15-27(16-12-24)44-21-29(37)38/h5-16,20,28H,17-19,21H2,1-4H3,(H,35,40)(H,36,41)(H,37,38)/t28-/m0/s1
InChIKeyOVEZMDKJZPJEGQ-NDEPHWFRSA-N
XLogP4.26
TPSA161.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.67
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-phenylpropanoyl]phenoxy]acetic acid
CID 67569203
2-[4-[(Z)-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8518057
2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 45109462
tert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3937671
2-[4-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 4035546
2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid
CID 67569316
tert-butyl N-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 86754680
methyl 2-[4-[(E)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 133169409
2-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid
CID 173300651
4-propoxy-N-[(E)-(4-propoxyphenyl)methylideneamino]benzamide
CID 133169717
2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide
CID 67569315

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]benzoyl]amino]propanoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]benzoyl]amino]propanoyl]phenoxy]acetic acid (CID 67570076) is 2-[4-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]benzoyl]amino]propanoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]benzoyl]amino]propanoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]benzoyl]amino]propanoyl]phenoxy]acetic acid is COCCOc1ccc(C[C@H](NC(=O)c2ccc(C=NNC(=O)OC(C)(C)C)cc2)C(=O)c2ccc(OCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]benzoyl]amino]propanoyl]phenoxy]acetic acid?
The InChIKey is OVEZMDKJZPJEGQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H37N3O9/c1-33(2,3)45-32(41)36-34-20-23-5-9-25(10-6-23)31(40)35-28(19-22-7-13-26(14-8-22)43-18-17-42-4)30(39)24-11-15-27(16-12-24)44-21-29(37)38/h5-16,20,28H,17-19,21H2,1-4H3,(H,35,40)(H,36,41)(H,37,38)/t28-/m0/s1.
What are the key properties of 2-[4-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]benzoyl]amino]propanoyl]phenoxy]acetic acid?
2-[4-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]benzoyl]amino]propanoyl]phenoxy]acetic acid has a molecular weight of 619.67 g/mol, XLogP of 4.26, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]benzoyl]amino]propanoyl]phenoxy]acetic acid is sourced from PubChem (CID 67570076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).