1-O-(diaminomethylideneamino) 4-O-phenyl 2,3-dihydroxybutanedioate

C11H13N3O6 — CID 88685199

IUPAC1-O-(diaminomethylideneamino) 4-O-phenyl 2,3-dihydroxybutanedioate
SMILESNC(N)=NOC(=O)C(O)C(O)C(=O)Oc1ccccc1
InChIInChI=1S/C11H13N3O6/c12-11(13)14-20-10(18)8(16)7(15)9(17)19-6-4-2-1-3-5-6/h1-5,7-8,15-16H,(H4,12,13,14)
InChIKeyFAGHCQCJMIEFMH-UHFFFAOYSA-N
MW283.24 g/mol
LogP-1.95
Rot. Bonds5

About 1-O-(diaminomethylideneamino) 4-O-phenyl 2,3-dihydroxybutanedioate

1-O-(diaminomethylideneamino) 4-O-phenyl 2,3-dihydroxybutanedioate (PubChem CID 88685199) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is 1-O-(diaminomethylideneamino) 4-O-phenyl 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Name1-O-(diaminomethylideneamino) 4-O-phenyl 2,3-dihydroxybutanedioate
PubChem CID88685199
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name1-O-(diaminomethylideneamino) 4-O-phenyl 2,3-dihydroxybutanedioate
SMILESNC(N)=NOC(=O)C(O)C(O)C(=O)Oc1ccccc1
InChIInChI=1S/C11H13N3O6/c12-11(13)14-20-10(18)8(16)7(15)9(17)19-6-4-2-1-3-5-6/h1-5,7-8,15-16H,(H4,12,13,14)
InChIKeyFAGHCQCJMIEFMH-UHFFFAOYSA-N
XLogP-1.95
TPSA157.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 5-1.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-O-(diaminomethylideneamino) 4-O-phenyl 2,3-dihydroxybutanedioate 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

phenyl 2-hydroxy-3-methylbutanoate
CID 21199267
phenyl 3-amino-2-hydroxybutanoate
CID 174562761
phenyl (2R)-2-hydroxy-2-phenylacetate
CID 15685596
(2R,3S)-2,3-bis(phenoxycarbonyl)butanedioic acid
CID 1268149
bis(4-methoxyphenyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 89106310
bis(3-hydroxyphenyl) 2,3-dihydroxybutanedioate
CID 66768995
phenyl 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate
CID 101200138
dinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate
CID 139091149
(diaminomethylideneamino) (2S)-2-amino-3-phenylpropanoate
CID 54398357
phenyl 2-bromo-2-chloroacetate
CID 174609883
2-O-[[amino-(diaminomethylideneamino)methylidene]amino] 1-O-phenyl oxalate
CID 174866503
phenyl 4-amino-2-hydroxybutanoate
CID 54754307

Frequently Asked Questions

What is the IUPAC name of 1-O-(diaminomethylideneamino) 4-O-phenyl 2,3-dihydroxybutanedioate?
The IUPAC name of 1-O-(diaminomethylideneamino) 4-O-phenyl 2,3-dihydroxybutanedioate (CID 88685199) is 1-O-(diaminomethylideneamino) 4-O-phenyl 2,3-dihydroxybutanedioate.
What is the SMILES notation for 1-O-(diaminomethylideneamino) 4-O-phenyl 2,3-dihydroxybutanedioate?
The canonical SMILES for 1-O-(diaminomethylideneamino) 4-O-phenyl 2,3-dihydroxybutanedioate is NC(N)=NOC(=O)C(O)C(O)C(=O)Oc1ccccc1.
What is the InChIKey of 1-O-(diaminomethylideneamino) 4-O-phenyl 2,3-dihydroxybutanedioate?
The InChIKey is FAGHCQCJMIEFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6/c12-11(13)14-20-10(18)8(16)7(15)9(17)19-6-4-2-1-3-5-6/h1-5,7-8,15-16H,(H4,12,13,14).
What are the key properties of 1-O-(diaminomethylideneamino) 4-O-phenyl 2,3-dihydroxybutanedioate?
1-O-(diaminomethylideneamino) 4-O-phenyl 2,3-dihydroxybutanedioate has a molecular weight of 283.24 g/mol, XLogP of -1.95, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(diaminomethylideneamino) 4-O-phenyl 2,3-dihydroxybutanedioate is sourced from PubChem (CID 88685199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).