2-(4-hydroxybutanoylamino)ethyl dihydrogen phosphate

C6H14NO6P — CID 87671485

IUPAC2-(4-hydroxybutanoylamino)ethyl dihydrogen phosphate
SMILESO=C(CCCO)NCCOP(=O)(O)O
InChIInChI=1S/C6H14NO6P/c8-4-1-2-6(9)7-3-5-13-14(10,11)12/h8H,1-5H2,(H,7,9)(H2,10,11,12)
InChIKeyNRMDFLXBITYSQC-UHFFFAOYSA-N
MW227.15 g/mol
LogP-1.02
Rot. Bonds7

About 2-(4-hydroxybutanoylamino)ethyl dihydrogen phosphate

2-(4-hydroxybutanoylamino)ethyl dihydrogen phosphate (PubChem CID 87671485) has the molecular formula C6H14NO6P and a molecular weight of 227.15 g/mol. Its IUPAC name is 2-(4-hydroxybutanoylamino)ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-(4-hydroxybutanoylamino)ethyl dihydrogen phosphate
PubChem CID87671485
Molecular FormulaC6H14NO6P
Molecular Weight227.15 g/mol
Exact Mass227.06
IUPAC Name2-(4-hydroxybutanoylamino)ethyl dihydrogen phosphate
SMILESO=C(CCCO)NCCOP(=O)(O)O
InChIInChI=1S/C6H14NO6P/c8-4-1-2-6(9)7-3-5-13-14(10,11)12/h8H,1-5H2,(H,7,9)(H2,10,11,12)
InChIKeyNRMDFLXBITYSQC-UHFFFAOYSA-N
XLogP-1.02
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.15
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(undec-10-enoylamino)ethyl dihydrogen phosphate
CID 10380486
4-hydroxy-N-[2-(4-hydroxybutanoylamino)ethyl]butanamide
CID 95562402
6-[[5-(2-methoxyethylamino)-5-oxopentanoyl]amino]hexyl dihydrogen phosphate
CID 118012875
4-hydroxy-N-[4-(4-hydroxybutanoylamino)butyl]butanamide
CID 6611551
2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]ethyl dihydrogen phosphate
CID 175835823
3-hydroxypropyl dihydrogen phosphate;phosphoric acid
CID 139534091
5-hydroxy-N-[2-(2-methoxyethylamino)-2-oxoethyl]pentanamide
CID 112549769
N,N'-bis(2-methoxyethyl)hexanediamide
CID 2933923
6-hydroxy-N-(3-methoxypropyl)hexanamide
CID 177359571
12-hydroxydodecyl dihydrogen phosphate
CID 24830904
8-hydroxyoctyl dihydrogen phosphate
CID 87681858
disodium;2-(hexadecanoylamino)ethyl phosphate
CID 171618393

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutanoylamino)ethyl dihydrogen phosphate?
The IUPAC name of 2-(4-hydroxybutanoylamino)ethyl dihydrogen phosphate (CID 87671485) is 2-(4-hydroxybutanoylamino)ethyl dihydrogen phosphate.
What is the SMILES notation for 2-(4-hydroxybutanoylamino)ethyl dihydrogen phosphate?
The canonical SMILES for 2-(4-hydroxybutanoylamino)ethyl dihydrogen phosphate is O=C(CCCO)NCCOP(=O)(O)O.
What is the InChIKey of 2-(4-hydroxybutanoylamino)ethyl dihydrogen phosphate?
The InChIKey is NRMDFLXBITYSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO6P/c8-4-1-2-6(9)7-3-5-13-14(10,11)12/h8H,1-5H2,(H,7,9)(H2,10,11,12).
What are the key properties of 2-(4-hydroxybutanoylamino)ethyl dihydrogen phosphate?
2-(4-hydroxybutanoylamino)ethyl dihydrogen phosphate has a molecular weight of 227.15 g/mol, XLogP of -1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutanoylamino)ethyl dihydrogen phosphate is sourced from PubChem (CID 87671485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).