3-[4-[(Z)-[[(3R)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]propanoic acid

C26H27N3O6S — CID 126341675

IUPAC3-[4-[(Z)-[[(3R)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](CC(=O)N/N=C\c2ccc(OCCC(=O)O)cc2)c2ccccc2)cc1
InChIInChI=1S/C26H27N3O6S/c1-19-7-13-23(14-8-19)36(33,34)29-24(21-5-3-2-4-6-21)17-25(30)28-27-18-20-9-11-22(12-10-20)35-16-15-26(31)32/h2-14,18,24,29H,15-17H2,1H3,(H,28,30)(H,31,32)/b27-18-/t24-/m1/s1
InChIKeyJUWZLCRFXSQQAF-RNHXXFPGSA-N
MW509.58 g/mol
LogP3.41
Rot. Bonds12

About 3-[4-[(Z)-[[(3R)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]propanoic acid

3-[4-[(Z)-[[(3R)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]propanoic acid (PubChem CID 126341675) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is 3-[4-[(Z)-[[(3R)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(Z)-[[(3R)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]propanoic acid
PubChem CID126341675
Molecular FormulaC26H27N3O6S
Molecular Weight509.58 g/mol
Exact Mass509.16
IUPAC Name3-[4-[(Z)-[[(3R)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](CC(=O)N/N=C\c2ccc(OCCC(=O)O)cc2)c2ccccc2)cc1
InChIInChI=1S/C26H27N3O6S/c1-19-7-13-23(14-8-19)36(33,34)29-24(21-5-3-2-4-6-21)17-25(30)28-27-18-20-9-11-22(12-10-20)35-16-15-26(31)32/h2-14,18,24,29H,15-17H2,1H3,(H,28,30)(H,31,32)/b27-18-/t24-/m1/s1
InChIKeyJUWZLCRFXSQQAF-RNHXXFPGSA-N
XLogP3.41
TPSA134.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[(Z)-[[(3R)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 135905622
(3R)-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126007459
(3R)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 137127465
(3S)-N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126006070
(3S)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126006831
(3R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 137127559
(3S)-N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126008949
(3R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126009334
(3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 137127509
(3R)-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126005845
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7045147
ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate
CID 102079264

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-[[(3R)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[(Z)-[[(3R)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]propanoic acid (CID 126341675) is 3-[4-[(Z)-[[(3R)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(Z)-[[(3R)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(Z)-[[(3R)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]propanoic acid is Cc1ccc(S(=O)(=O)N[C@H](CC(=O)N/N=C\c2ccc(OCCC(=O)O)cc2)c2ccccc2)cc1.
What is the InChIKey of 3-[4-[(Z)-[[(3R)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]propanoic acid?
The InChIKey is JUWZLCRFXSQQAF-RNHXXFPGSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-19-7-13-23(14-8-19)36(33,34)29-24(21-5-3-2-4-6-21)17-25(30)28-27-18-20-9-11-22(12-10-20)35-16-15-26(31)32/h2-14,18,24,29H,15-17H2,1H3,(H,28,30)(H,31,32)/b27-18-/t24-/m1/s1.
What are the key properties of 3-[4-[(Z)-[[(3R)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]propanoic acid?
3-[4-[(Z)-[[(3R)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]propanoic acid has a molecular weight of 509.58 g/mol, XLogP of 3.41, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-[[(3R)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 126341675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).