2-[3-(diaminomethylideneamino)phenyl]-3-[ethyl(hydroxy)phosphoryl]propanoic acid

C12H18N3O4P — CID 10171753

IUPAC2-[3-(diaminomethylideneamino)phenyl]-3-[ethyl(hydroxy)phosphoryl]propanoic acid
SMILESCCP(=O)(O)CC(C(=O)O)c1cccc(N=C(N)N)c1
InChIInChI=1S/C12H18N3O4P/c1-2-20(18,19)7-10(11(16)17)8-4-3-5-9(6-8)15-12(13)14/h3-6,10H,2,7H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15)
InChIKeyHLAHFVOEPNSFGN-UHFFFAOYSA-N
MW299.27 g/mol
LogP1.05
Rot. Bonds6

About 2-[3-(diaminomethylideneamino)phenyl]-3-[ethyl(hydroxy)phosphoryl]propanoic acid

2-[3-(diaminomethylideneamino)phenyl]-3-[ethyl(hydroxy)phosphoryl]propanoic acid (PubChem CID 10171753) has the molecular formula C12H18N3O4P and a molecular weight of 299.27 g/mol. Its IUPAC name is 2-[3-(diaminomethylideneamino)phenyl]-3-[ethyl(hydroxy)phosphoryl]propanoic acid.

Molecular Properties

Compound Name2-[3-(diaminomethylideneamino)phenyl]-3-[ethyl(hydroxy)phosphoryl]propanoic acid
PubChem CID10171753
Molecular FormulaC12H18N3O4P
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Name2-[3-(diaminomethylideneamino)phenyl]-3-[ethyl(hydroxy)phosphoryl]propanoic acid
SMILESCCP(=O)(O)CC(C(=O)O)c1cccc(N=C(N)N)c1
InChIInChI=1S/C12H18N3O4P/c1-2-20(18,19)7-10(11(16)17)8-4-3-5-9(6-8)15-12(13)14/h3-6,10H,2,7H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15)
InChIKeyHLAHFVOEPNSFGN-UHFFFAOYSA-N
XLogP1.05
TPSA139.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(diaminomethylideneamino)phenyl]-3-[ethyl(hydroxy)phosphoryl]propanoic acid?
The IUPAC name of 2-[3-(diaminomethylideneamino)phenyl]-3-[ethyl(hydroxy)phosphoryl]propanoic acid (CID 10171753) is 2-[3-(diaminomethylideneamino)phenyl]-3-[ethyl(hydroxy)phosphoryl]propanoic acid.
What is the SMILES notation for 2-[3-(diaminomethylideneamino)phenyl]-3-[ethyl(hydroxy)phosphoryl]propanoic acid?
The canonical SMILES for 2-[3-(diaminomethylideneamino)phenyl]-3-[ethyl(hydroxy)phosphoryl]propanoic acid is CCP(=O)(O)CC(C(=O)O)c1cccc(N=C(N)N)c1.
What is the InChIKey of 2-[3-(diaminomethylideneamino)phenyl]-3-[ethyl(hydroxy)phosphoryl]propanoic acid?
The InChIKey is HLAHFVOEPNSFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N3O4P/c1-2-20(18,19)7-10(11(16)17)8-4-3-5-9(6-8)15-12(13)14/h3-6,10H,2,7H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15).
What are the key properties of 2-[3-(diaminomethylideneamino)phenyl]-3-[ethyl(hydroxy)phosphoryl]propanoic acid?
2-[3-(diaminomethylideneamino)phenyl]-3-[ethyl(hydroxy)phosphoryl]propanoic acid has a molecular weight of 299.27 g/mol, XLogP of 1.05, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diaminomethylideneamino)phenyl]-3-[ethyl(hydroxy)phosphoryl]propanoic acid is sourced from PubChem (CID 10171753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).