2-amino-3-[4-(1,3-dioxan-2-yl)phenyl]propanoic acid

C13H17NO4 — CID 24753909

IUPAC2-amino-3-[4-(1,3-dioxan-2-yl)phenyl]propanoic acid
SMILESNC(Cc1ccc(C2OCCCO2)cc1)C(=O)O
InChIInChI=1S/C13H17NO4/c14-11(12(15)16)8-9-2-4-10(5-3-9)13-17-6-1-7-18-13/h2-5,11,13H,1,6-8,14H2,(H,15,16)
InChIKeyWJCWSDBXWOAZGT-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.08
Rot. Bonds4

About 2-amino-3-[4-(1,3-dioxan-2-yl)phenyl]propanoic acid

2-amino-3-[4-(1,3-dioxan-2-yl)phenyl]propanoic acid (PubChem CID 24753909) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-amino-3-[4-(1,3-dioxan-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(1,3-dioxan-2-yl)phenyl]propanoic acid
PubChem CID24753909
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-amino-3-[4-(1,3-dioxan-2-yl)phenyl]propanoic acid
SMILESNC(Cc1ccc(C2OCCCO2)cc1)C(=O)O
InChIInChI=1S/C13H17NO4/c14-11(12(15)16)8-9-2-4-10(5-3-9)13-17-6-1-7-18-13/h2-5,11,13H,1,6-8,14H2,(H,15,16)
InChIKeyWJCWSDBXWOAZGT-UHFFFAOYSA-N
XLogP1.08
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[3-(1,3-dioxolan-2-yl)phenyl]propanoic acid
CID 69415447
(2S)-2-amino-3-(4-cyclopentylphenyl)propanoic acid
CID 68534657
2-amino-3-[4-(oxolan-2-ylmethoxy)phenyl]propanoic acid
CID 54846765
2-amino-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid
CID 117442921
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-3-[4-(hydrazinylmethyl)phenyl]propanoic acid
CID 23653351
(2S)-2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid
CID 46936944
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(1,3-dioxan-2-yl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(1,3-dioxan-2-yl)phenyl]propanoic acid (CID 24753909) is 2-amino-3-[4-(1,3-dioxan-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(1,3-dioxan-2-yl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(1,3-dioxan-2-yl)phenyl]propanoic acid is NC(Cc1ccc(C2OCCCO2)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-(1,3-dioxan-2-yl)phenyl]propanoic acid?
The InChIKey is WJCWSDBXWOAZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c14-11(12(15)16)8-9-2-4-10(5-3-9)13-17-6-1-7-18-13/h2-5,11,13H,1,6-8,14H2,(H,15,16).
What are the key properties of 2-amino-3-[4-(1,3-dioxan-2-yl)phenyl]propanoic acid?
2-amino-3-[4-(1,3-dioxan-2-yl)phenyl]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(1,3-dioxan-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 24753909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).