3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C22H27N5O5 — CID 21191399

IUPAC3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1)C(=O)O
InChIInChI=1S/C22H27N5O5/c1-22(2,3)32-21(31)27-17(19(29)30)11-13-7-9-15(10-8-13)25-18(28)14-5-4-6-16(12-14)26-20(23)24/h4-10,12,17H,11H2,1-3H3,(H,25,28)(H,27,31)(H,29,30)(H4,23,24,26)
InChIKeyDIMDWQUSJSWNOO-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.36
Rot. Bonds7

About 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 21191399) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID21191399
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Name3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1)C(=O)O
InChIInChI=1S/C22H27N5O5/c1-22(2,3)32-21(31)27-17(19(29)30)11-13-7-9-15(10-8-13)25-18(28)14-5-4-6-16(12-14)26-20(23)24/h4-10,12,17H,11H2,1-3H3,(H,25,28)(H,27,31)(H,29,30)(H4,23,24,26)
InChIKeyDIMDWQUSJSWNOO-UHFFFAOYSA-N
XLogP2.36
TPSA169.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 21191399) is 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is DIMDWQUSJSWNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5/c1-22(2,3)32-21(31)27-17(19(29)30)11-13-7-9-15(10-8-13)25-18(28)14-5-4-6-16(12-14)26-20(23)24/h4-10,12,17H,11H2,1-3H3,(H,25,28)(H,27,31)(H,29,30)(H4,23,24,26).
What are the key properties of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 441.49 g/mol, XLogP of 2.36, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 21191399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).