(2S)-2-[4-[(E)-[(3,4-dimethylphenyl)carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid

C20H23N3O5 — CID 126023268

IUPAC(2S)-2-[4-[(E)-[(3,4-dimethylphenyl)carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=N/NC(=O)Nc2ccc(C)c(C)c2)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C20H23N3O5/c1-12-5-7-16(9-13(12)2)22-20(26)23-21-11-15-6-8-17(18(10-15)27-4)28-14(3)19(24)25/h5-11,14H,1-4H3,(H,24,25)(H2,22,23,26)/b21-11+/t14-/m0/s1
InChIKeyVKEJNOQDCXNRNW-FVUPAENESA-N
MW385.42 g/mol
LogP3.32
Rot. Bonds7

About (2S)-2-[4-[(E)-[(3,4-dimethylphenyl)carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid

(2S)-2-[4-[(E)-[(3,4-dimethylphenyl)carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 126023268) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is (2S)-2-[4-[(E)-[(3,4-dimethylphenyl)carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(E)-[(3,4-dimethylphenyl)carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
PubChem CID126023268
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name(2S)-2-[4-[(E)-[(3,4-dimethylphenyl)carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=N/NC(=O)Nc2ccc(C)c(C)c2)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C20H23N3O5/c1-12-5-7-16(9-13(12)2)22-20(26)23-21-11-15-6-8-17(18(10-15)27-4)28-14(3)19(24)25/h5-11,14H,1-4H3,(H,24,25)(H2,22,23,26)/b21-11+/t14-/m0/s1
InChIKeyVKEJNOQDCXNRNW-FVUPAENESA-N
XLogP3.32
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[4-[(E)-[(3,4-dimethylphenyl)carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]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

(2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126015901
(2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126022726
(2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126016677
1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5355980
(2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126019714
2-[2-methoxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126014913
1-(4-chlorophenyl)-3-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]urea
CID 110535990
(2R)-2-[4-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]propanoic acid
CID 124649475
(2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136757836
N-(3,4-dimethylphenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 5126961
(2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid
CID 126025365
1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]urea
CID 110535001

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(E)-[(3,4-dimethylphenyl)carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[(E)-[(3,4-dimethylphenyl)carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid (CID 126023268) is (2S)-2-[4-[(E)-[(3,4-dimethylphenyl)carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(E)-[(3,4-dimethylphenyl)carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(E)-[(3,4-dimethylphenyl)carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid is COc1cc(/C=N/NC(=O)Nc2ccc(C)c(C)c2)ccc1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[4-[(E)-[(3,4-dimethylphenyl)carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is VKEJNOQDCXNRNW-FVUPAENESA-N. The full InChI is InChI=1S/C20H23N3O5/c1-12-5-7-16(9-13(12)2)22-20(26)23-21-11-15-6-8-17(18(10-15)27-4)28-14(3)19(24)25/h5-11,14H,1-4H3,(H,24,25)(H2,22,23,26)/b21-11+/t14-/m0/s1.
What are the key properties of (2S)-2-[4-[(E)-[(3,4-dimethylphenyl)carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid?
(2S)-2-[4-[(E)-[(3,4-dimethylphenyl)carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 385.42 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(E)-[(3,4-dimethylphenyl)carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126023268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).