(2S)-2-(dimethylamino)-5-ethoxy-5-oxopentanoic acid

C9H17NO4 — CID 131858946

IUPAC(2S)-2-(dimethylamino)-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@@H](C(=O)O)N(C)C
InChIInChI=1S/C9H17NO4/c1-4-14-8(11)6-5-7(9(12)13)10(2)3/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m0/s1
InChIKeyIKCMGAWCMJKZJJ-ZETCQYMHSA-N
MW203.24 g/mol
LogP0.34
Rot. Bonds6

About (2S)-2-(dimethylamino)-5-ethoxy-5-oxopentanoic acid

(2S)-2-(dimethylamino)-5-ethoxy-5-oxopentanoic acid (PubChem CID 131858946) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-5-ethoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-5-ethoxy-5-oxopentanoic acid
PubChem CID131858946
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(2S)-2-(dimethylamino)-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@@H](C(=O)O)N(C)C
InChIInChI=1S/C9H17NO4/c1-4-14-8(11)6-5-7(9(12)13)10(2)3/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m0/s1
InChIKeyIKCMGAWCMJKZJJ-ZETCQYMHSA-N
XLogP0.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
CID 23545214
diethyl 4-iodoheptanedioate
CID 102577942
4-amino-7-ethoxy-7-oxoheptanoic acid
CID 87355046
diethyl 4-acetylheptanedioate
CID 15669145
diethyl (2S)-2-methylpentanedioate
CID 89120789
(5-ethoxy-1,5-dioxopentan-2-yl)azanide
CID 140663080
diethyl 2-(1-aminoethyl)pentanedioate
CID 166437194
ethyl (2S)-2-(dimethylamino)butanoate
CID 51673671
ethyl 3-(dimethylamino)butanoate
CID 3020377
ethyl 4-amino-5-fluoropentanoate
CID 13477556
diethyl 4-(methylamino)heptanedioate
CID 88543894
4-[bis(2-ethoxy-2-oxoethyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 58703850

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-5-ethoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-(dimethylamino)-5-ethoxy-5-oxopentanoic acid (CID 131858946) is (2S)-2-(dimethylamino)-5-ethoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-(dimethylamino)-5-ethoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-(dimethylamino)-5-ethoxy-5-oxopentanoic acid is CCOC(=O)CC[C@@H](C(=O)O)N(C)C.
What is the InChIKey of (2S)-2-(dimethylamino)-5-ethoxy-5-oxopentanoic acid?
The InChIKey is IKCMGAWCMJKZJJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO4/c1-4-14-8(11)6-5-7(9(12)13)10(2)3/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-5-ethoxy-5-oxopentanoic acid?
(2S)-2-(dimethylamino)-5-ethoxy-5-oxopentanoic acid has a molecular weight of 203.24 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-5-ethoxy-5-oxopentanoic acid is sourced from PubChem (CID 131858946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).