3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid

C23H22N4O3S — CID 10274564

IUPAC3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid
SMILESNC(N)=Nc1cccc(C(=O)Nc2ccc(SC(CC(=O)O)c3ccccc3)cc2)c1
InChIInChI=1S/C23H22N4O3S/c24-23(25)27-18-8-4-7-16(13-18)22(30)26-17-9-11-19(12-10-17)31-20(14-21(28)29)15-5-2-1-3-6-15/h1-13,20H,14H2,(H,26,30)(H,28,29)(H4,24,25,27)
InChIKeyDPHCEEXWYFDPCI-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.15
Rot. Bonds8

About 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid

3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid (PubChem CID 10274564) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid
PubChem CID10274564
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid
SMILESNC(N)=Nc1cccc(C(=O)Nc2ccc(SC(CC(=O)O)c3ccccc3)cc2)c1
InChIInChI=1S/C23H22N4O3S/c24-23(25)27-18-8-4-7-16(13-18)22(30)26-17-9-11-19(12-10-17)31-20(14-21(28)29)15-5-2-1-3-6-15/h1-13,20H,14H2,(H,26,30)(H,28,29)(H4,24,25,27)
InChIKeyDPHCEEXWYFDPCI-UHFFFAOYSA-N
XLogP4.15
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid
CID 21191400
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268590
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid
CID 70112147
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
[1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten
CID 59959764
3-[2-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid
CID 10181425
carbonic acid;N-(4-cyclopropylphenyl)-3-(diaminomethylideneamino)benzamide
CID 70184626
(3S)-3-phenyl-3-phenylsulfanylpropanoic acid
CID 3246038
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268440
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
(2S)-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-N-(2-methylpropoxycarbonyl)anilino]propanoic acid
CID 70098881

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid?
The IUPAC name of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid (CID 10274564) is 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid is NC(N)=Nc1cccc(C(=O)Nc2ccc(SC(CC(=O)O)c3ccccc3)cc2)c1.
What is the InChIKey of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid?
The InChIKey is DPHCEEXWYFDPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c24-23(25)27-18-8-4-7-16(13-18)22(30)26-17-9-11-19(12-10-17)31-20(14-21(28)29)15-5-2-1-3-6-15/h1-13,20H,14H2,(H,26,30)(H,28,29)(H4,24,25,27).
What are the key properties of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid?
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid has a molecular weight of 434.52 g/mol, XLogP of 4.15, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid is sourced from PubChem (CID 10274564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).