(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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Related Compounds

(2R)-2-[[(1S)-1-carboxylato-2-phenylethyl]-hydroxyphosphoryl]-3-phenylpropanoate
CID 8022878
2-morpholin-4-ium-4-yl-N-phenyl-N-propan-2-ylacetamide
CID 2303532
N-(benzylcarbamoyl)-2-morpholin-4-ium-4-ylacetamide
CID 2697515
N-[4-[(2-morpholin-4-ium-4-ylacetyl)amino]phenyl]benzamide
CID 7141196
disodium;2-benzylpropanedioate
CID 141289309
N-benzyl-4-(morpholin-4-ium-4-ylmethyl)benzamide
CID 7460088
N-benzyl-3-morpholin-4-ium-4-ylpropanamide
CID 2219773
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]morpholin-4-ium
CID 7436889
2-[hydroxy-[(2-oxopyrrolidin-1-yl)methyl]phosphoryl]-3-phenylpropanoic acid
CID 2854370
2-morpholin-4-ium-4-yl-N-(2-phenylphenyl)acetamide
CID 6951855
4-[[ethoxy(phenyl)phosphoryl]methyl]morpholin-4-ium
CID 11864416

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).