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

C17H19N5O3 — CID 20666951

IUPAC2-amino-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)Nc2ccc(CC(N)C(=O)O)cc2)c1
InChIInChI=1S/C17H19N5O3/c18-14(16(24)25)8-10-4-6-12(7-5-10)21-15(23)11-2-1-3-13(9-11)22-17(19)20/h1-7,9,14H,8,18H2,(H,21,23)(H,24,25)(H4,19,20,22)
InChIKeyJFBLAETWUGIRPB-UHFFFAOYSA-N
MW341.37 g/mol
LogP0.80
Rot. Bonds6

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

2-amino-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid (PubChem CID 20666951) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-amino-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid
PubChem CID20666951
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name2-amino-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)Nc2ccc(CC(N)C(=O)O)cc2)c1
InChIInChI=1S/C17H19N5O3/c18-14(16(24)25)8-10-4-6-12(7-5-10)21-15(23)11-2-1-3-13(9-11)22-17(19)20/h1-7,9,14H,8,18H2,(H,21,23)(H,24,25)(H4,19,20,22)
InChIKeyJFBLAETWUGIRPB-UHFFFAOYSA-N
XLogP0.80
TPSA156.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.80
H-Bond Donors ≤ 55
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-amino-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid (CID 20666951) is 2-amino-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid is NC(N)=Nc1cccc(C(=O)Nc2ccc(CC(N)C(=O)O)cc2)c1.
What is the InChIKey of 2-amino-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid?
The InChIKey is JFBLAETWUGIRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c18-14(16(24)25)8-10-4-6-12(7-5-10)21-15(23)11-2-1-3-13(9-11)22-17(19)20/h1-7,9,14H,8,18H2,(H,21,23)(H,24,25)(H4,19,20,22).
What are the key properties of 2-amino-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid?
2-amino-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid has a molecular weight of 341.37 g/mol, XLogP of 0.80, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 20666951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).