(2R)-2-(diaminomethylideneamino)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid

C29H25N3O3S — CID 59696205

IUPAC(2R)-2-(diaminomethylideneamino)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid
SMILESNC(N)=N[C@@H](CSCc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1)C(=O)O
InChIInChI=1S/C29H25N3O3S/c30-29(31)32-25(28(33)34)17-36-16-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-5-3-6-24-23-4-1-2-7-26(23)35-27(22)24/h1-15,25H,16-17H2,(H,33,34)(H4,30,31,32)/t25-/m0/s1
InChIKeyQWACYGBUEUPEGH-VWLOTQADSA-N
MW495.60 g/mol
LogP5.88
Rot. Bonds8

About (2R)-2-(diaminomethylideneamino)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid

(2R)-2-(diaminomethylideneamino)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid (PubChem CID 59696205) has the molecular formula C29H25N3O3S and a molecular weight of 495.60 g/mol. Its IUPAC name is (2R)-2-(diaminomethylideneamino)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-(diaminomethylideneamino)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid
PubChem CID59696205
Molecular FormulaC29H25N3O3S
Molecular Weight495.60 g/mol
Exact Mass495.16
IUPAC Name(2R)-2-(diaminomethylideneamino)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid
SMILESNC(N)=N[C@@H](CSCc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1)C(=O)O
InChIInChI=1S/C29H25N3O3S/c30-29(31)32-25(28(33)34)17-36-16-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-5-3-6-24-23-4-1-2-7-26(23)35-27(22)24/h1-15,25H,16-17H2,(H,33,34)(H4,30,31,32)/t25-/m0/s1
InChIKeyQWACYGBUEUPEGH-VWLOTQADSA-N
XLogP5.88
TPSA114.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.88
H-Bond Donors ≤ 53
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

2-amino-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid
CID 11453801
4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 68820742
(2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-2-[(2,4,6-trifluorobenzoyl)amino]propanoic acid
CID 68818054
3-[[4-(4-dibenzofuran-4-yl-3-fluorophenyl)phenyl]methylsulfanyl]-2-methylpropanoic acid
CID 11712517
(4-dibenzofuran-4-ylphenyl)methanamine
CID 67186774
4-[4-[3-(4-dibenzofuran-4-ylphenyl)propyl]phenyl]dibenzofuran
CID 138462036
4-(4-dibenzofuran-4-ylphenyl)aniline
CID 58510844
4-[4-[1-(4-phenylphenyl)ethyl]phenyl]dibenzofuran
CID 174178014
(2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 69205451
3-[[5-(4-dibenzofuran-4-ylphenyl)sulfonyl-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid
CID 11570092
3-(4-dibenzofuran-4-ylanilino)propane-1,2-diol
CID 168594739
4-(4-propylphenyl)dibenzofuran
CID 156827246

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diaminomethylideneamino)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-(diaminomethylideneamino)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid (CID 59696205) is (2R)-2-(diaminomethylideneamino)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-(diaminomethylideneamino)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-(diaminomethylideneamino)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid is NC(N)=N[C@@H](CSCc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-(diaminomethylideneamino)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid?
The InChIKey is QWACYGBUEUPEGH-VWLOTQADSA-N. The full InChI is InChI=1S/C29H25N3O3S/c30-29(31)32-25(28(33)34)17-36-16-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-5-3-6-24-23-4-1-2-7-26(23)35-27(22)24/h1-15,25H,16-17H2,(H,33,34)(H4,30,31,32)/t25-/m0/s1.
What are the key properties of (2R)-2-(diaminomethylideneamino)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid?
(2R)-2-(diaminomethylideneamino)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid has a molecular weight of 495.60 g/mol, XLogP of 5.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(diaminomethylideneamino)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 59696205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).