(2S)-2-(2-ethylhexylamino)pentanedioic acid

C13H25NO4 — CID 87572097

IUPAC(2S)-2-(2-ethylhexylamino)pentanedioic acid
SMILESCCCCC(CC)CN[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H25NO4/c1-3-5-6-10(4-2)9-14-11(13(17)18)7-8-12(15)16/h10-11,14H,3-9H2,1-2H3,(H,15,16)(H,17,18)/t10?,11-/m0/s1
InChIKeyOWMUEOQZNYOTRW-DTIOYNMSSA-N
MW259.35 g/mol
LogP2.11
Rot. Bonds11

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

(2S)-2-(2-ethylhexylamino)pentanedioic acid (PubChem CID 87572097) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S)-2-(2-ethylhexylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(2-ethylhexylamino)pentanedioic acid
PubChem CID87572097
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name(2S)-2-(2-ethylhexylamino)pentanedioic acid
SMILESCCCCC(CC)CN[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H25NO4/c1-3-5-6-10(4-2)9-14-11(13(17)18)7-8-12(15)16/h10-11,14H,3-9H2,1-2H3,(H,15,16)(H,17,18)/t10?,11-/m0/s1
InChIKeyOWMUEOQZNYOTRW-DTIOYNMSSA-N
XLogP2.11
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-6-amino-2-(2-ethylhexylamino)hexanoic acid;propanoic acid
CID 162157339
(4S)-4-(2-ethylhexylamino)-5-oxopentanoic acid
CID 90948928
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
potassium;hydride;(2R)-2-(tetradecylamino)pentanedioic acid
CID 174683925
(2S)-2-(2-ethylhexylamino)-3-phenylpropanoic acid
CID 68969533
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
3-(2-ethylhexylamino)-2-methylbutanoic acid
CID 107816704
2-(octadecylamino)pentanedioic acid
CID 18765951
5-(2-ethylhexylamino)-5-oxopentanoic acid
CID 4181990
2-[[(2S)-2-aminohexanoyl]amino]pentanedioic acid
CID 107144810
(2-ethylhexylamino)carbamic acid
CID 151602670
(2R)-2-(2-ethylhexylcarbamoylamino)pentanoic acid
CID 107817439

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethylhexylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(2-ethylhexylamino)pentanedioic acid (CID 87572097) is (2S)-2-(2-ethylhexylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(2-ethylhexylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(2-ethylhexylamino)pentanedioic acid is CCCCC(CC)CN[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(2-ethylhexylamino)pentanedioic acid?
The InChIKey is OWMUEOQZNYOTRW-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H25NO4/c1-3-5-6-10(4-2)9-14-11(13(17)18)7-8-12(15)16/h10-11,14H,3-9H2,1-2H3,(H,15,16)(H,17,18)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-(2-ethylhexylamino)pentanedioic acid?
(2S)-2-(2-ethylhexylamino)pentanedioic acid has a molecular weight of 259.35 g/mol, XLogP of 2.11, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-ethylhexylamino)pentanedioic acid is sourced from PubChem (CID 87572097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).