[hydroxy(phenoxy)phosphoryl] (2S)-2-amino-3-pentoxypropanoate

C14H22NO6P — CID 91218628

IUPAC[hydroxy(phenoxy)phosphoryl] (2S)-2-amino-3-pentoxypropanoate
SMILESCCCCCOC[C@H](N)C(=O)OP(=O)(O)Oc1ccccc1
InChIInChI=1S/C14H22NO6P/c1-2-3-7-10-19-11-13(15)14(16)21-22(17,18)20-12-8-5-4-6-9-12/h4-6,8-9,13H,2-3,7,10-11,15H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyMTAHJINHJXKJCB-ZDUSSCGKSA-N
MW331.30 g/mol
LogP2.24
Rot. Bonds10

About [hydroxy(phenoxy)phosphoryl] (2S)-2-amino-3-pentoxypropanoate

[hydroxy(phenoxy)phosphoryl] (2S)-2-amino-3-pentoxypropanoate (PubChem CID 91218628) has the molecular formula C14H22NO6P and a molecular weight of 331.30 g/mol. Its IUPAC name is [hydroxy(phenoxy)phosphoryl] (2S)-2-amino-3-pentoxypropanoate.

Molecular Properties

Compound Name[hydroxy(phenoxy)phosphoryl] (2S)-2-amino-3-pentoxypropanoate
PubChem CID91218628
Molecular FormulaC14H22NO6P
Molecular Weight331.30 g/mol
Exact Mass331.12
IUPAC Name[hydroxy(phenoxy)phosphoryl] (2S)-2-amino-3-pentoxypropanoate
SMILESCCCCCOC[C@H](N)C(=O)OP(=O)(O)Oc1ccccc1
InChIInChI=1S/C14H22NO6P/c1-2-3-7-10-19-11-13(15)14(16)21-22(17,18)20-12-8-5-4-6-9-12/h4-6,8-9,13H,2-3,7,10-11,15H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyMTAHJINHJXKJCB-ZDUSSCGKSA-N
XLogP2.24
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [hydroxy(phenoxy)phosphoryl] (2S)-2-amino-3-pentoxypropanoate?
The IUPAC name of [hydroxy(phenoxy)phosphoryl] (2S)-2-amino-3-pentoxypropanoate (CID 91218628) is [hydroxy(phenoxy)phosphoryl] (2S)-2-amino-3-pentoxypropanoate.
What is the SMILES notation for [hydroxy(phenoxy)phosphoryl] (2S)-2-amino-3-pentoxypropanoate?
The canonical SMILES for [hydroxy(phenoxy)phosphoryl] (2S)-2-amino-3-pentoxypropanoate is CCCCCOC[C@H](N)C(=O)OP(=O)(O)Oc1ccccc1.
What is the InChIKey of [hydroxy(phenoxy)phosphoryl] (2S)-2-amino-3-pentoxypropanoate?
The InChIKey is MTAHJINHJXKJCB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22NO6P/c1-2-3-7-10-19-11-13(15)14(16)21-22(17,18)20-12-8-5-4-6-9-12/h4-6,8-9,13H,2-3,7,10-11,15H2,1H3,(H,17,18)/t13-/m0/s1.
What are the key properties of [hydroxy(phenoxy)phosphoryl] (2S)-2-amino-3-pentoxypropanoate?
[hydroxy(phenoxy)phosphoryl] (2S)-2-amino-3-pentoxypropanoate has a molecular weight of 331.30 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(phenoxy)phosphoryl] (2S)-2-amino-3-pentoxypropanoate is sourced from PubChem (CID 91218628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).