2-(tert-butylcarbamoylamino)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid

C22H28N6O4 — CID 21191396

IUPAC2-(tert-butylcarbamoylamino)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid
SMILESCC(C)(C)NC(=O)NC(Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1)C(=O)O
InChIInChI=1S/C22H28N6O4/c1-22(2,3)28-21(32)27-17(19(30)31)11-13-7-9-15(10-8-13)25-18(29)14-5-4-6-16(12-14)26-20(23)24/h4-10,12,17H,11H2,1-3H3,(H,25,29)(H,30,31)(H4,23,24,26)(H2,27,28,32)
InChIKeyNYIZCWIYRUTEKV-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.94
Rot. Bonds7

About 2-(tert-butylcarbamoylamino)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid

2-(tert-butylcarbamoylamino)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid (PubChem CID 21191396) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-(tert-butylcarbamoylamino)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(tert-butylcarbamoylamino)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid
PubChem CID21191396
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name2-(tert-butylcarbamoylamino)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid
SMILESCC(C)(C)NC(=O)NC(Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1)C(=O)O
InChIInChI=1S/C22H28N6O4/c1-22(2,3)28-21(32)27-17(19(30)31)11-13-7-9-15(10-8-13)25-18(29)14-5-4-6-16(12-14)26-20(23)24/h4-10,12,17H,11H2,1-3H3,(H,25,29)(H,30,31)(H4,23,24,26)(H2,27,28,32)
InChIKeyNYIZCWIYRUTEKV-UHFFFAOYSA-N
XLogP1.94
TPSA171.93 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 51.94
H-Bond Donors ≤ 56
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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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylcarbamoylamino)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-(tert-butylcarbamoylamino)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid (CID 21191396) is 2-(tert-butylcarbamoylamino)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-(tert-butylcarbamoylamino)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-(tert-butylcarbamoylamino)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid is CC(C)(C)NC(=O)NC(Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1)C(=O)O.
What is the InChIKey of 2-(tert-butylcarbamoylamino)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid?
The InChIKey is NYIZCWIYRUTEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-22(2,3)28-21(32)27-17(19(30)31)11-13-7-9-15(10-8-13)25-18(29)14-5-4-6-16(12-14)26-20(23)24/h4-10,12,17H,11H2,1-3H3,(H,25,29)(H,30,31)(H4,23,24,26)(H2,27,28,32).
What are the key properties of 2-(tert-butylcarbamoylamino)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid?
2-(tert-butylcarbamoylamino)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid has a molecular weight of 440.50 g/mol, XLogP of 1.94, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylcarbamoylamino)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 21191396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).