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

C17H25NO4 — CID 24795711

IUPAC(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoic acid
SMILESCC1(C)COC(CCN[C@@H](Cc2ccccc2)C(=O)O)OC1
InChIInChI=1S/C17H25NO4/c1-17(2)11-21-15(22-12-17)8-9-18-14(16(19)20)10-13-6-4-3-5-7-13/h3-7,14-15,18H,8-12H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyKKGUUWLVDATFTR-AWEZNQCLSA-N
MW307.39 g/mol
LogP2.06
Rot. Bonds7

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

(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoic acid (PubChem CID 24795711) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoic acid
PubChem CID24795711
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoic acid
SMILESCC1(C)COC(CCN[C@@H](Cc2ccccc2)C(=O)O)OC1
InChIInChI=1S/C17H25NO4/c1-17(2)11-21-15(22-12-17)8-9-18-14(16(19)20)10-13-6-4-3-5-7-13/h3-7,14-15,18H,8-12H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyKKGUUWLVDATFTR-AWEZNQCLSA-N
XLogP2.06
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-phenylpropanoic acid?
The IUPAC name of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoic acid (CID 24795711) is (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoic acid is CC1(C)COC(CCN[C@@H](Cc2ccccc2)C(=O)O)OC1.
What is the InChIKey of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoic acid?
The InChIKey is KKGUUWLVDATFTR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2)11-21-15(22-12-17)8-9-18-14(16(19)20)10-13-6-4-3-5-7-13/h3-7,14-15,18H,8-12H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoic acid?
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenylpropanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-phenylpropanoic acid is sourced from PubChem (CID 24795711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).