2-[(3-hydroxyphenyl)methyl]-3-phosphonopropanoic acid

C10H13O6P — CID 11065160

IUPAC2-[(3-hydroxyphenyl)methyl]-3-phosphonopropanoic acid
SMILESO=C(O)C(Cc1cccc(O)c1)CP(=O)(O)O
InChIInChI=1S/C10H13O6P/c11-9-3-1-2-7(5-9)4-8(10(12)13)6-17(14,15)16/h1-3,5,8,11H,4,6H2,(H,12,13)(H2,14,15,16)
InChIKeyHIMJXLQMQZPAMM-UHFFFAOYSA-N
MW260.18 g/mol
LogP0.81
Rot. Bonds5

About 2-[(3-hydroxyphenyl)methyl]-3-phosphonopropanoic acid

2-[(3-hydroxyphenyl)methyl]-3-phosphonopropanoic acid (PubChem CID 11065160) has the molecular formula C10H13O6P and a molecular weight of 260.18 g/mol. Its IUPAC name is 2-[(3-hydroxyphenyl)methyl]-3-phosphonopropanoic acid.

Molecular Properties

Compound Name2-[(3-hydroxyphenyl)methyl]-3-phosphonopropanoic acid
PubChem CID11065160
Molecular FormulaC10H13O6P
Molecular Weight260.18 g/mol
Exact Mass260.04
IUPAC Name2-[(3-hydroxyphenyl)methyl]-3-phosphonopropanoic acid
SMILESO=C(O)C(Cc1cccc(O)c1)CP(=O)(O)O
InChIInChI=1S/C10H13O6P/c11-9-3-1-2-7(5-9)4-8(10(12)13)6-17(14,15)16/h1-3,5,8,11H,4,6H2,(H,12,13)(H2,14,15,16)
InChIKeyHIMJXLQMQZPAMM-UHFFFAOYSA-N
XLogP0.81
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.18
LogP ≤ 50.81
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

5-amino-2-[(3-hydroxyphenyl)methyl]pentanoic acid
CID 104681339
3-(3-hydroxyphenyl)-2-phenylpropanoic acid
CID 75532125
(2R)-2-[(3-hydroxyphenyl)methyl]-3-methylbutanoic acid
CID 90059046
2-(aminomethyl)-3-(3-hydroxyphenyl)-N-propylpropanamide
CID 62081872
2-amino-3-(3-hydroxyphenyl)propanoate
CID 22492054
3-[(2-benzyl-3-phosphonopropanoyl)amino]-2-hydroxypropanoic acid
CID 70066933
3-(3-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid
CID 112758397
3-amino-5-benzyl-2-methyl-4-oxo-6-phosphonohexanoic acid
CID 70093301
(2R)-2-(4-aminophenyl)-3-(3-hydroxyphenyl)propanoic acid
CID 124549291
2-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]-4,4-dimethylpentanoic acid
CID 107474342
3-(4-hydroxyphenyl)-2-[(3-hydroxyphenyl)methylamino]propanoic acid
CID 82364579
2-chloro-3-(3-hydroxyphenyl)-1-phenylpropan-1-one
CID 88838543

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxyphenyl)methyl]-3-phosphonopropanoic acid?
The IUPAC name of 2-[(3-hydroxyphenyl)methyl]-3-phosphonopropanoic acid (CID 11065160) is 2-[(3-hydroxyphenyl)methyl]-3-phosphonopropanoic acid.
What is the SMILES notation for 2-[(3-hydroxyphenyl)methyl]-3-phosphonopropanoic acid?
The canonical SMILES for 2-[(3-hydroxyphenyl)methyl]-3-phosphonopropanoic acid is O=C(O)C(Cc1cccc(O)c1)CP(=O)(O)O.
What is the InChIKey of 2-[(3-hydroxyphenyl)methyl]-3-phosphonopropanoic acid?
The InChIKey is HIMJXLQMQZPAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13O6P/c11-9-3-1-2-7(5-9)4-8(10(12)13)6-17(14,15)16/h1-3,5,8,11H,4,6H2,(H,12,13)(H2,14,15,16).
What are the key properties of 2-[(3-hydroxyphenyl)methyl]-3-phosphonopropanoic acid?
2-[(3-hydroxyphenyl)methyl]-3-phosphonopropanoic acid has a molecular weight of 260.18 g/mol, XLogP of 0.81, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxyphenyl)methyl]-3-phosphonopropanoic acid is sourced from PubChem (CID 11065160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).