[1-[(2S)-2-amino-3-phenylpropanoyl]oxy-1-hydroxyethyl]phosphonic acid

C11H16NO6P — CID 56978908

IUPAC[1-[(2S)-2-amino-3-phenylpropanoyl]oxy-1-hydroxyethyl]phosphonic acid
SMILESCC(O)(OC(=O)[C@@H](N)Cc1ccccc1)P(=O)(O)O
InChIInChI=1S/C11H16NO6P/c1-11(14,19(15,16)17)18-10(13)9(12)7-8-5-3-2-4-6-8/h2-6,9,14H,7,12H2,1H3,(H2,15,16,17)/t9-,11?/m0/s1
InChIKeySTRXKFKVODLHTM-FTNKSUMCSA-N
MW289.22 g/mol
LogP-0.06
Rot. Bonds5

About [1-[(2S)-2-amino-3-phenylpropanoyl]oxy-1-hydroxyethyl]phosphonic acid

[1-[(2S)-2-amino-3-phenylpropanoyl]oxy-1-hydroxyethyl]phosphonic acid (PubChem CID 56978908) has the molecular formula C11H16NO6P and a molecular weight of 289.22 g/mol. Its IUPAC name is [1-[(2S)-2-amino-3-phenylpropanoyl]oxy-1-hydroxyethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[(2S)-2-amino-3-phenylpropanoyl]oxy-1-hydroxyethyl]phosphonic acid
PubChem CID56978908
Molecular FormulaC11H16NO6P
Molecular Weight289.22 g/mol
Exact Mass289.07
IUPAC Name[1-[(2S)-2-amino-3-phenylpropanoyl]oxy-1-hydroxyethyl]phosphonic acid
SMILESCC(O)(OC(=O)[C@@H](N)Cc1ccccc1)P(=O)(O)O
InChIInChI=1S/C11H16NO6P/c1-11(14,19(15,16)17)18-10(13)9(12)7-8-5-3-2-4-6-8/h2-6,9,14H,7,12H2,1H3,(H2,15,16,17)/t9-,11?/m0/s1
InChIKeySTRXKFKVODLHTM-FTNKSUMCSA-N
XLogP-0.06
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434
[(2S)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid;[(2R)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid
CID 175759924
(2S)-2-amino-3-phenylpropanoic acid;phosphoric acid
CID 69256831
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate
CID 57170607
bis[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid
CID 172764969
(2R)-1-phenylpropan-2-amine;phosphoric acid
CID 76961595
CID 175525029
CID 175525029
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-amino-3-phenylpropanoyl]oxy-1-hydroxyethyl]phosphonic acid?
The IUPAC name of [1-[(2S)-2-amino-3-phenylpropanoyl]oxy-1-hydroxyethyl]phosphonic acid (CID 56978908) is [1-[(2S)-2-amino-3-phenylpropanoyl]oxy-1-hydroxyethyl]phosphonic acid.
What is the SMILES notation for [1-[(2S)-2-amino-3-phenylpropanoyl]oxy-1-hydroxyethyl]phosphonic acid?
The canonical SMILES for [1-[(2S)-2-amino-3-phenylpropanoyl]oxy-1-hydroxyethyl]phosphonic acid is CC(O)(OC(=O)[C@@H](N)Cc1ccccc1)P(=O)(O)O.
What is the InChIKey of [1-[(2S)-2-amino-3-phenylpropanoyl]oxy-1-hydroxyethyl]phosphonic acid?
The InChIKey is STRXKFKVODLHTM-FTNKSUMCSA-N. The full InChI is InChI=1S/C11H16NO6P/c1-11(14,19(15,16)17)18-10(13)9(12)7-8-5-3-2-4-6-8/h2-6,9,14H,7,12H2,1H3,(H2,15,16,17)/t9-,11?/m0/s1.
What are the key properties of [1-[(2S)-2-amino-3-phenylpropanoyl]oxy-1-hydroxyethyl]phosphonic acid?
[1-[(2S)-2-amino-3-phenylpropanoyl]oxy-1-hydroxyethyl]phosphonic acid has a molecular weight of 289.22 g/mol, XLogP of -0.06, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-2-amino-3-phenylpropanoyl]oxy-1-hydroxyethyl]phosphonic acid is sourced from PubChem (CID 56978908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).