2-amino-3-[4-(1-phosphonoethyl)phenyl]propanoic acid;hydrochloride

C11H17ClNO5P — CID 19776350

IUPAC2-amino-3-[4-(1-phosphonoethyl)phenyl]propanoic acid;hydrochloride
SMILESCC(c1ccc(CC(N)C(=O)O)cc1)P(=O)(O)O.Cl
InChIInChI=1S/C11H16NO5P.ClH/c1-7(18(15,16)17)9-4-2-8(3-5-9)6-10(12)11(13)14;/h2-5,7,10H,6,12H2,1H3,(H,13,14)(H2,15,16,17);1H
InChIKeyPCNFUZAHGHWEOA-UHFFFAOYSA-N
MW309.69 g/mol
LogP1.30
Rot. Bonds5

About 2-amino-3-[4-(1-phosphonoethyl)phenyl]propanoic acid;hydrochloride

2-amino-3-[4-(1-phosphonoethyl)phenyl]propanoic acid;hydrochloride (PubChem CID 19776350) has the molecular formula C11H17ClNO5P and a molecular weight of 309.69 g/mol. Its IUPAC name is 2-amino-3-[4-(1-phosphonoethyl)phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-[4-(1-phosphonoethyl)phenyl]propanoic acid;hydrochloride
PubChem CID19776350
Molecular FormulaC11H17ClNO5P
Molecular Weight309.69 g/mol
Exact Mass309.05
IUPAC Name2-amino-3-[4-(1-phosphonoethyl)phenyl]propanoic acid;hydrochloride
SMILESCC(c1ccc(CC(N)C(=O)O)cc1)P(=O)(O)O.Cl
InChIInChI=1S/C11H16NO5P.ClH/c1-7(18(15,16)17)9-4-2-8(3-5-9)6-10(12)11(13)14;/h2-5,7,10H,6,12H2,1H3,(H,13,14)(H2,15,16,17);1H
InChIKeyPCNFUZAHGHWEOA-UHFFFAOYSA-N
XLogP1.30
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.69
LogP ≤ 51.30
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

(2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid
CID 101096642
2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid;hydrochloride
CID 14102034
(2S)-2-amino-3-[4-[bromo(phosphono)methyl]phenyl]propanoic acid
CID 52947425
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
(2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid
CID 54162396
(2S)-2-amino-3-phenylpropanoic acid;phosphoric acid
CID 69256831
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
(2S)-2-amino-3-[4-[hydroxy(methyl)phosphoryl]oxyphenyl]propanoic acid
CID 141175288
(2S)-2-amino-3-phenylpropanoic acid;2-hydroxypropanoic acid;hydrochloride
CID 158951284
2-amino-3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)-2-methylpropanoic acid
CID 160717719
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(1-phosphonoethyl)phenyl]propanoic acid;hydrochloride?
The IUPAC name of 2-amino-3-[4-(1-phosphonoethyl)phenyl]propanoic acid;hydrochloride (CID 19776350) is 2-amino-3-[4-(1-phosphonoethyl)phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-[4-(1-phosphonoethyl)phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-[4-(1-phosphonoethyl)phenyl]propanoic acid;hydrochloride is CC(c1ccc(CC(N)C(=O)O)cc1)P(=O)(O)O.Cl.
What is the InChIKey of 2-amino-3-[4-(1-phosphonoethyl)phenyl]propanoic acid;hydrochloride?
The InChIKey is PCNFUZAHGHWEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO5P.ClH/c1-7(18(15,16)17)9-4-2-8(3-5-9)6-10(12)11(13)14;/h2-5,7,10H,6,12H2,1H3,(H,13,14)(H2,15,16,17);1H.
What are the key properties of 2-amino-3-[4-(1-phosphonoethyl)phenyl]propanoic acid;hydrochloride?
2-amino-3-[4-(1-phosphonoethyl)phenyl]propanoic acid;hydrochloride has a molecular weight of 309.69 g/mol, XLogP of 1.30, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(1-phosphonoethyl)phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 19776350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).