[4-(2,3-diamino-3-oxopropyl)phenyl] hydrogen phosphate

C9H12N2O5P- — CID 59010907

IUPAC[4-(2,3-diamino-3-oxopropyl)phenyl] hydrogen phosphate
SMILESNC(=O)C(N)Cc1ccc(OP(=O)([O-])O)cc1
InChIInChI=1S/C9H13N2O5P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H2,11,12)(H2,13,14,15)/p-1
InChIKeySPABWCQEXYNRKM-UHFFFAOYSA-M
MW259.18 g/mol
LogP-1.12
Rot. Bonds5

About [4-(2,3-diamino-3-oxopropyl)phenyl] hydrogen phosphate

[4-(2,3-diamino-3-oxopropyl)phenyl] hydrogen phosphate (PubChem CID 59010907) has the molecular formula C9H12N2O5P- and a molecular weight of 259.18 g/mol. Its IUPAC name is [4-(2,3-diamino-3-oxopropyl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Name[4-(2,3-diamino-3-oxopropyl)phenyl] hydrogen phosphate
PubChem CID59010907
Molecular FormulaC9H12N2O5P-
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name[4-(2,3-diamino-3-oxopropyl)phenyl] hydrogen phosphate
SMILESNC(=O)C(N)Cc1ccc(OP(=O)([O-])O)cc1
InChIInChI=1S/C9H13N2O5P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H2,11,12)(H2,13,14,15)/p-1
InChIKeySPABWCQEXYNRKM-UHFFFAOYSA-M
XLogP-1.12
TPSA138.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-phosphonooxyphenyl)propanoic acid;phosphane
CID 174881323
[4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate
CID 58672481
(2S)-2-amino-3-[4-[hydroxy(methyl)phosphoryl]oxyphenyl]propanoic acid
CID 141175288
(2S)-2-amino-3-(4-trimethylsilyloxyphenyl)propanamide
CID 167723544
2-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]acetic acid
CID 170184313
(2R)-2-amino-3-(4-hydroxyphenyl)propanamide
CID 10511575
[4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 175201724
2-amino-3-(4-hydroxyphenyl)propanamide;hydrobromide
CID 174991066
2-amino-3-(4-methylphenyl)propanamide
CID 18981163
(4-aminophenyl) hydrogen phosphate
CID 171149328
[amino-[4-[(2R)-2,3-diamino-3-oxopropyl]phenyl]methylidene]azanium
CID 16740996
cobalt(2+);4-[(2S)-2,3-diamino-3-oxopropyl]phenolate;hydrogen carbonate
CID 11500383

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-diamino-3-oxopropyl)phenyl] hydrogen phosphate?
The IUPAC name of [4-(2,3-diamino-3-oxopropyl)phenyl] hydrogen phosphate (CID 59010907) is [4-(2,3-diamino-3-oxopropyl)phenyl] hydrogen phosphate.
What is the SMILES notation for [4-(2,3-diamino-3-oxopropyl)phenyl] hydrogen phosphate?
The canonical SMILES for [4-(2,3-diamino-3-oxopropyl)phenyl] hydrogen phosphate is NC(=O)C(N)Cc1ccc(OP(=O)([O-])O)cc1.
What is the InChIKey of [4-(2,3-diamino-3-oxopropyl)phenyl] hydrogen phosphate?
The InChIKey is SPABWCQEXYNRKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13N2O5P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H2,11,12)(H2,13,14,15)/p-1.
What are the key properties of [4-(2,3-diamino-3-oxopropyl)phenyl] hydrogen phosphate?
[4-(2,3-diamino-3-oxopropyl)phenyl] hydrogen phosphate has a molecular weight of 259.18 g/mol, XLogP of -1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-diamino-3-oxopropyl)phenyl] hydrogen phosphate is sourced from PubChem (CID 59010907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).