(2S)-2-(diethylamino)pentanedioic acid

C9H17NO4 — CID 18642083

IUPAC(2S)-2-(diethylamino)pentanedioic acid
SMILESCCN(CC)[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C9H17NO4/c1-3-10(4-2)7(9(13)14)5-6-8(11)12/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyNXWYAHLLQFLYDY-ZETCQYMHSA-N
MW203.24 g/mol
LogP0.65
Rot. Bonds7

About (2S)-2-(diethylamino)pentanedioic acid

(2S)-2-(diethylamino)pentanedioic acid (PubChem CID 18642083) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S)-2-(diethylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(diethylamino)pentanedioic acid
PubChem CID18642083
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(2S)-2-(diethylamino)pentanedioic acid
SMILESCCN(CC)[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C9H17NO4/c1-3-10(4-2)7(9(13)14)5-6-8(11)12/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyNXWYAHLLQFLYDY-ZETCQYMHSA-N
XLogP0.65
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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N,N-Bis(carboxymethyl)glutamic acid
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(S)-4-(Dimethylamino)-5-methoxy-5-oxopentanoic acid
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(4S)-5-(tert-butoxy)-4-(dimethylamino)-5-oxopentanoic acid
CID 134205126
(2S,4R)-1-hexylazetidine-2,4-dicarboxylic acid
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2-(Dimethylamino)pentanedioic acid
CID 237109
(2R)-2-(dimethylamino)pentanedioic acid
CID 92171904
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CID 165800140

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(diethylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(diethylamino)pentanedioic acid (CID 18642083) is (2S)-2-(diethylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(diethylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(diethylamino)pentanedioic acid is CCN(CC)[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(diethylamino)pentanedioic acid?
The InChIKey is NXWYAHLLQFLYDY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO4/c1-3-10(4-2)7(9(13)14)5-6-8(11)12/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-(diethylamino)pentanedioic acid?
(2S)-2-(diethylamino)pentanedioic acid has a molecular weight of 203.24 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(diethylamino)pentanedioic acid is sourced from PubChem (CID 18642083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).