(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(4-hydroxyphenyl)propanoic acid

C17H25NO5 — CID 24795712

IUPAC(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC1(C)COC(CCN[C@@H](Cc2ccc(O)cc2)C(=O)O)OC1
InChIInChI=1S/C17H25NO5/c1-17(2)10-22-15(23-11-17)7-8-18-14(16(20)21)9-12-3-5-13(19)6-4-12/h3-6,14-15,18-19H,7-11H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyVRUZXPIWCIEZHO-AWEZNQCLSA-N
MW323.39 g/mol
LogP1.77
Rot. Bonds7

About (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 24795712) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID24795712
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC1(C)COC(CCN[C@@H](Cc2ccc(O)cc2)C(=O)O)OC1
InChIInChI=1S/C17H25NO5/c1-17(2)10-22-15(23-11-17)7-8-18-14(16(20)21)9-12-3-5-13(19)6-4-12/h3-6,14-15,18-19H,7-11H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyVRUZXPIWCIEZHO-AWEZNQCLSA-N
XLogP1.77
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 24795712) is (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(4-hydroxyphenyl)propanoic acid is CC1(C)COC(CCN[C@@H](Cc2ccc(O)cc2)C(=O)O)OC1.
What is the InChIKey of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is VRUZXPIWCIEZHO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO5/c1-17(2)10-22-15(23-11-17)7-8-18-14(16(20)21)9-12-3-5-13(19)6-4-12/h3-6,14-15,18-19H,7-11H2,1-2H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 323.39 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 24795712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).