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

C10H15ClNO5P — CID 14102034

IUPAC2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid;hydrochloride
SMILESCl.NC(Cc1ccc(CP(=O)(O)O)cc1)C(=O)O
InChIInChI=1S/C10H14NO5P.ClH/c11-9(10(12)13)5-7-1-3-8(4-2-7)6-17(14,15)16;/h1-4,9H,5-6,11H2,(H,12,13)(H2,14,15,16);1H
InChIKeyRCMIDZVUQQDLML-UHFFFAOYSA-N
MW295.66 g/mol
LogP0.74
Rot. Bonds5

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

2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid;hydrochloride (PubChem CID 14102034) has the molecular formula C10H15ClNO5P and a molecular weight of 295.66 g/mol. Its IUPAC name is 2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid;hydrochloride
PubChem CID14102034
Molecular FormulaC10H15ClNO5P
Molecular Weight295.66 g/mol
Exact Mass295.04
IUPAC Name2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid;hydrochloride
SMILESCl.NC(Cc1ccc(CP(=O)(O)O)cc1)C(=O)O
InChIInChI=1S/C10H14NO5P.ClH/c11-9(10(12)13)5-7-1-3-8(4-2-7)6-17(14,15)16;/h1-4,9H,5-6,11H2,(H,12,13)(H2,14,15,16);1H
InChIKeyRCMIDZVUQQDLML-UHFFFAOYSA-N
XLogP0.74
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.66
LogP ≤ 50.74
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
(2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid
CID 54162396
2-amino-3-[4-(1-phosphonoethyl)phenyl]propanoic acid;hydrochloride
CID 19776350
(2S)-2-amino-3-phenylpropanoic acid;phosphoric acid
CID 69256831
(2S)-2-amino-3-[4-[bromo(phosphono)methyl]phenyl]propanoic acid
CID 52947425
alumane;2-amino-3-phenylpropanoic acid;zirconium;hydrochloride
CID 173334199
2-amino-3-[4-(carboxymethyl)phenyl]propanoic acid;hydrochloride
CID 73014170
(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
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
2-amino-3-(4-phosphonooxyphenyl)propanoic acid;phosphane
CID 174881323

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid;hydrochloride?
The IUPAC name of 2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid;hydrochloride (CID 14102034) is 2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid;hydrochloride is Cl.NC(Cc1ccc(CP(=O)(O)O)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid;hydrochloride?
The InChIKey is RCMIDZVUQQDLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO5P.ClH/c11-9(10(12)13)5-7-1-3-8(4-2-7)6-17(14,15)16;/h1-4,9H,5-6,11H2,(H,12,13)(H2,14,15,16);1H.
What are the key properties of 2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid;hydrochloride?
2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid;hydrochloride has a molecular weight of 295.66 g/mol, XLogP of 0.74, 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-(phosphonomethyl)phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 14102034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).