(2S)-2-[hydroxy(morpholin-4-ium-4-ylmethyl)phosphoryl]-3-phenylpropanoate

C14H20NO5P — CID 6922092

IUPAC(2S)-2-[hydroxy(morpholin-4-ium-4-ylmethyl)phosphoryl]-3-phenylpropanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)P(=O)(O)C[NH+]1CCOCC1
InChIInChI=1S/C14H20NO5P/c16-14(17)13(10-12-4-2-1-3-5-12)21(18,19)11-15-6-8-20-9-7-15/h1-5,13H,6-11H2,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyCGYNBKITVOIKMV-ZDUSSCGKSA-N
MW313.29 g/mol
LogP-1.51
Rot. Bonds6

About (2S)-2-[hydroxy(morpholin-4-ium-4-ylmethyl)phosphoryl]-3-phenylpropanoate

(2S)-2-[hydroxy(morpholin-4-ium-4-ylmethyl)phosphoryl]-3-phenylpropanoate (PubChem CID 6922092) has the molecular formula C14H20NO5P and a molecular weight of 313.29 g/mol. Its IUPAC name is (2S)-2-[hydroxy(morpholin-4-ium-4-ylmethyl)phosphoryl]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[hydroxy(morpholin-4-ium-4-ylmethyl)phosphoryl]-3-phenylpropanoate
PubChem CID6922092
Molecular FormulaC14H20NO5P
Molecular Weight313.29 g/mol
Exact Mass313.11
IUPAC Name(2S)-2-[hydroxy(morpholin-4-ium-4-ylmethyl)phosphoryl]-3-phenylpropanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)P(=O)(O)C[NH+]1CCOCC1
InChIInChI=1S/C14H20NO5P/c16-14(17)13(10-12-4-2-1-3-5-12)21(18,19)11-15-6-8-20-9-7-15/h1-5,13H,6-11H2,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyCGYNBKITVOIKMV-ZDUSSCGKSA-N
XLogP-1.51
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[hydroxy(morpholin-4-ium-4-ylmethyl)phosphoryl]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[hydroxy(morpholin-4-ium-4-ylmethyl)phosphoryl]-3-phenylpropanoate (CID 6922092) is (2S)-2-[hydroxy(morpholin-4-ium-4-ylmethyl)phosphoryl]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[hydroxy(morpholin-4-ium-4-ylmethyl)phosphoryl]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[hydroxy(morpholin-4-ium-4-ylmethyl)phosphoryl]-3-phenylpropanoate is O=C([O-])[C@H](Cc1ccccc1)P(=O)(O)C[NH+]1CCOCC1.
What is the InChIKey of (2S)-2-[hydroxy(morpholin-4-ium-4-ylmethyl)phosphoryl]-3-phenylpropanoate?
The InChIKey is CGYNBKITVOIKMV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20NO5P/c16-14(17)13(10-12-4-2-1-3-5-12)21(18,19)11-15-6-8-20-9-7-15/h1-5,13H,6-11H2,(H,16,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[hydroxy(morpholin-4-ium-4-ylmethyl)phosphoryl]-3-phenylpropanoate?
(2S)-2-[hydroxy(morpholin-4-ium-4-ylmethyl)phosphoryl]-3-phenylpropanoate has a molecular weight of 313.29 g/mol, XLogP of -1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[hydroxy(morpholin-4-ium-4-ylmethyl)phosphoryl]-3-phenylpropanoate is sourced from PubChem (CID 6922092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).