3-[3-(hydrazinylmethylideneamino)phenyl]-2-methyl-3-phenyl-2-phenylsulfanylpropanoic acid

C23H23N3O2S — CID 67617002

IUPAC3-[3-(hydrazinylmethylideneamino)phenyl]-2-methyl-3-phenyl-2-phenylsulfanylpropanoic acid
SMILESCC(Sc1ccccc1)(C(=O)O)C(c1ccccc1)c1cccc(/N=C/NN)c1
InChIInChI=1S/C23H23N3O2S/c1-23(22(27)28,29-20-13-6-3-7-14-20)21(17-9-4-2-5-10-17)18-11-8-12-19(15-18)25-16-26-24/h2-16,21H,24H2,1H3,(H,25,26)(H,27,28)
InChIKeyVQNFRVPQSYYIES-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.58
Rot. Bonds8

About 3-[3-(hydrazinylmethylideneamino)phenyl]-2-methyl-3-phenyl-2-phenylsulfanylpropanoic acid

3-[3-(hydrazinylmethylideneamino)phenyl]-2-methyl-3-phenyl-2-phenylsulfanylpropanoic acid (PubChem CID 67617002) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-[3-(hydrazinylmethylideneamino)phenyl]-2-methyl-3-phenyl-2-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-(hydrazinylmethylideneamino)phenyl]-2-methyl-3-phenyl-2-phenylsulfanylpropanoic acid
PubChem CID67617002
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name3-[3-(hydrazinylmethylideneamino)phenyl]-2-methyl-3-phenyl-2-phenylsulfanylpropanoic acid
SMILESCC(Sc1ccccc1)(C(=O)O)C(c1ccccc1)c1cccc(/N=C/NN)c1
InChIInChI=1S/C23H23N3O2S/c1-23(22(27)28,29-20-13-6-3-7-14-20)21(17-9-4-2-5-10-17)18-11-8-12-19(15-18)25-16-26-24/h2-16,21H,24H2,1H3,(H,25,26)(H,27,28)
InChIKeyVQNFRVPQSYYIES-UHFFFAOYSA-N
XLogP4.58
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(hydrazinylmethylideneamino)phenyl]-2-methoxy-2,3-diphenylpropanoic acid
CID 67616103
3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid
CID 67617396
(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70073147
3-[4-[[3-(hydrazinylmethylideneamino)phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21191381
(4-acetamidophenyl)-hydroperoxyarsinic acid;3-(hydrazinylmethylideneamino)benzoic acid
CID 174647991
2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
CID 21191442
(2S)-2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70071604
3-amino-2-(3,5-dimethylphenyl)-4-[3-(hydrazinylmethylideneamino)phenyl]-4-oxobut-2-enoic acid
CID 173309447
ethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 70082226
N-hydroxy-N'-(3-methylsulfanylphenyl)methanimidamide
CID 20763498
(2R)-2-amino-2-(3-methylsulfanylphenyl)propanoic acid
CID 130721988
methyl (2R)-2-[4-(2-phenylsulfanylpropan-2-yl)phenyl]propanoate
CID 142761850

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydrazinylmethylideneamino)phenyl]-2-methyl-3-phenyl-2-phenylsulfanylpropanoic acid?
The IUPAC name of 3-[3-(hydrazinylmethylideneamino)phenyl]-2-methyl-3-phenyl-2-phenylsulfanylpropanoic acid (CID 67617002) is 3-[3-(hydrazinylmethylideneamino)phenyl]-2-methyl-3-phenyl-2-phenylsulfanylpropanoic acid.
What is the SMILES notation for 3-[3-(hydrazinylmethylideneamino)phenyl]-2-methyl-3-phenyl-2-phenylsulfanylpropanoic acid?
The canonical SMILES for 3-[3-(hydrazinylmethylideneamino)phenyl]-2-methyl-3-phenyl-2-phenylsulfanylpropanoic acid is CC(Sc1ccccc1)(C(=O)O)C(c1ccccc1)c1cccc(/N=C/NN)c1.
What is the InChIKey of 3-[3-(hydrazinylmethylideneamino)phenyl]-2-methyl-3-phenyl-2-phenylsulfanylpropanoic acid?
The InChIKey is VQNFRVPQSYYIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-23(22(27)28,29-20-13-6-3-7-14-20)21(17-9-4-2-5-10-17)18-11-8-12-19(15-18)25-16-26-24/h2-16,21H,24H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-[3-(hydrazinylmethylideneamino)phenyl]-2-methyl-3-phenyl-2-phenylsulfanylpropanoic acid?
3-[3-(hydrazinylmethylideneamino)phenyl]-2-methyl-3-phenyl-2-phenylsulfanylpropanoic acid has a molecular weight of 405.52 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydrazinylmethylideneamino)phenyl]-2-methyl-3-phenyl-2-phenylsulfanylpropanoic acid is sourced from PubChem (CID 67617002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).