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

C16H18N3O4P — CID 10236936

IUPAC2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(phenyl)phosphoryl]propanoic acid
SMILESNC(N)=Nc1cccc(C(CP(=O)(O)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C16H18N3O4P/c17-16(18)19-12-6-4-5-11(9-12)14(15(20)21)10-24(22,23)13-7-2-1-3-8-13/h1-9,14H,10H2,(H,20,21)(H,22,23)(H4,17,18,19)
InChIKeyJODVLBCGSNLMNN-UHFFFAOYSA-N
MW347.31 g/mol
LogP1.36
Rot. Bonds6

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

2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(phenyl)phosphoryl]propanoic acid (PubChem CID 10236936) has the molecular formula C16H18N3O4P and a molecular weight of 347.31 g/mol. Its IUPAC name is 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(phenyl)phosphoryl]propanoic acid.

Molecular Properties

Compound Name2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(phenyl)phosphoryl]propanoic acid
PubChem CID10236936
Molecular FormulaC16H18N3O4P
Molecular Weight347.31 g/mol
Exact Mass347.10
IUPAC Name2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(phenyl)phosphoryl]propanoic acid
SMILESNC(N)=Nc1cccc(C(CP(=O)(O)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C16H18N3O4P/c17-16(18)19-12-6-4-5-11(9-12)14(15(20)21)10-24(22,23)13-7-2-1-3-8-13/h1-9,14H,10H2,(H,20,21)(H,22,23)(H4,17,18,19)
InChIKeyJODVLBCGSNLMNN-UHFFFAOYSA-N
XLogP1.36
TPSA139.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 51.36
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'}

Analyze 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(phenyl)phosphoryl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(diaminomethylideneamino)phenyl]-3-[ethyl(hydroxy)phosphoryl]propanoic acid
CID 10171753
3-[hydroxy(phenyl)phosphoryl]-2-phenylpropanoic acid
CID 18472890
(2R)-2-acetamido-2-[3-(diaminomethylideneamino)phenyl]acetic acid
CID 70415921
2-[2-(diaminomethylideneamino)phenyl]-3-phosphonopropanoic acid
CID 11978479
2-[(1-amino-2-oxo-1-phenyl-2-phenylmethoxyethyl)-hydroxyphosphoryl]oxy-2-[3-(diaminomethylideneamino)phenyl]acetic acid
CID 91290414
2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]phosphoryl]oxyacetic acid
CID 10195795
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid
CID 10310938
benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
CID 11204493
2-methylpropyl(phenyl)phosphinic acid
CID 793404
[1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten
CID 59959764
3-[hydroxy(1-phenylpropan-2-yl)phosphoryl]-2-phenylpropanoic acid
CID 140995266

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(phenyl)phosphoryl]propanoic acid?
The IUPAC name of 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(phenyl)phosphoryl]propanoic acid (CID 10236936) is 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(phenyl)phosphoryl]propanoic acid.
What is the SMILES notation for 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(phenyl)phosphoryl]propanoic acid?
The canonical SMILES for 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(phenyl)phosphoryl]propanoic acid is NC(N)=Nc1cccc(C(CP(=O)(O)c2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(phenyl)phosphoryl]propanoic acid?
The InChIKey is JODVLBCGSNLMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N3O4P/c17-16(18)19-12-6-4-5-11(9-12)14(15(20)21)10-24(22,23)13-7-2-1-3-8-13/h1-9,14H,10H2,(H,20,21)(H,22,23)(H4,17,18,19).
What are the key properties of 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(phenyl)phosphoryl]propanoic acid?
2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(phenyl)phosphoryl]propanoic acid has a molecular weight of 347.31 g/mol, XLogP of 1.36, 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-[hydroxy(phenyl)phosphoryl]propanoic acid is sourced from PubChem (CID 10236936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).