(2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid

C11H16NO5P — CID 54162396

IUPAC(2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(CCP(=O)(O)O)cc1)C(=O)O
InChIInChI=1S/C11H16NO5P/c12-10(11(13)14)7-9-3-1-8(2-4-9)5-6-18(15,16)17/h1-4,10H,5-7,12H2,(H,13,14)(H2,15,16,17)/t10-/m0/s1
InChIKeyOPIKGOYTTHFGBY-JTQLQIEISA-N
MW273.22 g/mol
LogP0.36
Rot. Bonds6

About (2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid

(2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid (PubChem CID 54162396) has the molecular formula C11H16NO5P and a molecular weight of 273.22 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid
PubChem CID54162396
Molecular FormulaC11H16NO5P
Molecular Weight273.22 g/mol
Exact Mass273.08
IUPAC Name(2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(CCP(=O)(O)O)cc1)C(=O)O
InChIInChI=1S/C11H16NO5P/c12-10(11(13)14)7-9-3-1-8(2-4-9)5-6-18(15,16)17/h1-4,10H,5-7,12H2,(H,13,14)(H2,15,16,17)/t10-/m0/s1
InChIKeyOPIKGOYTTHFGBY-JTQLQIEISA-N
XLogP0.36
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid;hydrochloride
CID 14102034
(2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid
CID 101096642
(2S)-2-amino-3-phenylpropanoic acid;phosphoric acid
CID 69256831
(2S)-2-amino-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 67057392
2-amino-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 77218984
(2S)-2-amino-3-[4-[bromo(phosphono)methyl]phenyl]propanoic acid
CID 52947425
2-amino-3-[4-(1-phosphonoethyl)phenyl]propanoic acid;hydrochloride
CID 19776350
2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid
CID 59658427
(2S)-2-amino-3-[4-(2-boronoethyl)phenyl]propanoic acid
CID 170790960
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid (CID 54162396) is (2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid is N[C@@H](Cc1ccc(CCP(=O)(O)O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid?
The InChIKey is OPIKGOYTTHFGBY-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16NO5P/c12-10(11(13)14)7-9-3-1-8(2-4-9)5-6-18(15,16)17/h1-4,10H,5-7,12H2,(H,13,14)(H2,15,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid has a molecular weight of 273.22 g/mol, XLogP of 0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid is sourced from PubChem (CID 54162396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).