[(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate

C9H19NO4 — CID 164815624

IUPAC[(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate
SMILESCN(C)CCCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C9H19NO4/c1-10(2)5-3-4-9(13)14-7-8(12)6-11/h8,11-12H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyBTZYSHBMNHXTDR-QMMMGPOBSA-N
MW205.25 g/mol
LogP-0.78
Rot. Bonds7

About [(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate

[(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate (PubChem CID 164815624) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate
PubChem CID164815624
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name[(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate
SMILESCN(C)CCCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C9H19NO4/c1-10(2)5-3-4-9(13)14-7-8(12)6-11/h8,11-12H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyBTZYSHBMNHXTDR-QMMMGPOBSA-N
XLogP-0.78
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

bis(2,3-dihydroxypropyl) icosanedioate
CID 14631093
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
[(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate
CID 162985486
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
2,3-dihydroxypropyl butanoate
CID 175822551
8-(2,3-dihydroxypropoxy)-8-oxooctanoic acid
CID 51136413

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate?
The IUPAC name of [(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate (CID 164815624) is [(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate is CN(C)CCCC(=O)OC[C@@H](O)CO.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate?
The InChIKey is BTZYSHBMNHXTDR-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19NO4/c1-10(2)5-3-4-9(13)14-7-8(12)6-11/h8,11-12H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate?
[(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate has a molecular weight of 205.25 g/mol, XLogP of -0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 164815624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).