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

C13H23NO6 — CID 24795716

IUPAC(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid
SMILESCC1(C)COC(CCN[C@@H](CCC(=O)O)C(=O)O)OC1
InChIInChI=1S/C13H23NO6/c1-13(2)7-19-11(20-8-13)5-6-14-9(12(17)18)3-4-10(15)16/h9,11,14H,3-8H2,1-2H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyASLFLZOHIMUZDE-VIFPVBQESA-N
MW289.33 g/mol
LogP0.68
Rot. Bonds8

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

(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid (PubChem CID 24795716) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid
PubChem CID24795716
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid
SMILESCC1(C)COC(CCN[C@@H](CCC(=O)O)C(=O)O)OC1
InChIInChI=1S/C13H23NO6/c1-13(2)7-19-11(20-8-13)5-6-14-9(12(17)18)3-4-10(15)16/h9,11,14H,3-8H2,1-2H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyASLFLZOHIMUZDE-VIFPVBQESA-N
XLogP0.68
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-5-oxopentanoic acid
CID 74317300
(2S)-5-(diaminomethylideneamino)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanoic acid
CID 24795848
dimethyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate
CID 74317115
4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoic acid
CID 14588439
methyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-hydroxybutanoate
CID 74317113
2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid
CID 123728829
(2S)-2-(3-deuteriopropylamino)pentanedioic acid
CID 141245026
3-amino-6-(5,5-dimethyl-1,3-dioxan-2-yl)hexanoic acid
CID 170872491
(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
(2S)-2-(3-hydroxypropylamino)pentanedioic acid
CID 87223062
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid (CID 24795716) is (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid is CC1(C)COC(CCN[C@@H](CCC(=O)O)C(=O)O)OC1.
What is the InChIKey of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid?
The InChIKey is ASLFLZOHIMUZDE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H23NO6/c1-13(2)7-19-11(20-8-13)5-6-14-9(12(17)18)3-4-10(15)16/h9,11,14H,3-8H2,1-2H3,(H,15,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid?
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid has a molecular weight of 289.33 g/mol, XLogP of 0.68, 8 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]pentanedioic acid is sourced from PubChem (CID 24795716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).