2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid;2-amino-3-[5-(diaminomethylideneamino)thiophen-2-yl]propanoic acid

C18H26N8O4S — CID 158782012

IUPAC2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid;2-amino-3-[5-(diaminomethylideneamino)thiophen-2-yl]propanoic acid
SMILESNC(N)=Nc1ccc(CC(N)C(=O)O)s1.NC(N)=Nc1ccccc1CC(N)C(=O)O
InChIInChI=1S/C10H14N4O2.C8H12N4O2S/c11-7(9(15)16)5-6-3-1-2-4-8(6)14-10(12)13;9-5(7(13)14)3-4-1-2-6(15-4)12-8(10)11/h1-4,7H,5,11H2,(H,15,16)(H4,12,13,14);1-2,5H,3,9H2,(H,13,14)(H4,10,11,12)
InChIKeyIREUNIDYYUGIMC-UHFFFAOYSA-N
MW450.53 g/mol
LogP-0.85
Rot. Bonds8

About 2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid;2-amino-3-[5-(diaminomethylideneamino)thiophen-2-yl]propanoic acid

2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid;2-amino-3-[5-(diaminomethylideneamino)thiophen-2-yl]propanoic acid (PubChem CID 158782012) has the molecular formula C18H26N8O4S and a molecular weight of 450.53 g/mol. Its IUPAC name is 2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid;2-amino-3-[5-(diaminomethylideneamino)thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid;2-amino-3-[5-(diaminomethylideneamino)thiophen-2-yl]propanoic acid
PubChem CID158782012
Molecular FormulaC18H26N8O4S
Molecular Weight450.53 g/mol
Exact Mass450.18
IUPAC Name2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid;2-amino-3-[5-(diaminomethylideneamino)thiophen-2-yl]propanoic acid
SMILESNC(N)=Nc1ccc(CC(N)C(=O)O)s1.NC(N)=Nc1ccccc1CC(N)C(=O)O
InChIInChI=1S/C10H14N4O2.C8H12N4O2S/c11-7(9(15)16)5-6-3-1-2-4-8(6)14-10(12)13;9-5(7(13)14)3-4-1-2-6(15-4)12-8(10)11/h1-4,7H,5,11H2,(H,15,16)(H4,12,13,14);1-2,5H,3,9H2,(H,13,14)(H4,10,11,12)
InChIKeyIREUNIDYYUGIMC-UHFFFAOYSA-N
XLogP-0.85
TPSA255.44 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 5-0.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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-[2-(diaminomethylideneamino)phenyl]propanoic acid;2-amino-3-[5-(diaminomethylideneamino)thiophen-2-yl]propanoic acid?
The IUPAC name of 2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid;2-amino-3-[5-(diaminomethylideneamino)thiophen-2-yl]propanoic acid (CID 158782012) is 2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid;2-amino-3-[5-(diaminomethylideneamino)thiophen-2-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid;2-amino-3-[5-(diaminomethylideneamino)thiophen-2-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid;2-amino-3-[5-(diaminomethylideneamino)thiophen-2-yl]propanoic acid is NC(N)=Nc1ccc(CC(N)C(=O)O)s1.NC(N)=Nc1ccccc1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid;2-amino-3-[5-(diaminomethylideneamino)thiophen-2-yl]propanoic acid?
The InChIKey is IREUNIDYYUGIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2.C8H12N4O2S/c11-7(9(15)16)5-6-3-1-2-4-8(6)14-10(12)13;9-5(7(13)14)3-4-1-2-6(15-4)12-8(10)11/h1-4,7H,5,11H2,(H,15,16)(H4,12,13,14);1-2,5H,3,9H2,(H,13,14)(H4,10,11,12).
What are the key properties of 2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid;2-amino-3-[5-(diaminomethylideneamino)thiophen-2-yl]propanoic acid?
2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid;2-amino-3-[5-(diaminomethylideneamino)thiophen-2-yl]propanoic acid has a molecular weight of 450.53 g/mol, XLogP of -0.85, 8 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid;2-amino-3-[5-(diaminomethylideneamino)thiophen-2-yl]propanoic acid is sourced from PubChem (CID 158782012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).