(4S)-4-(2-ethylhexylamino)-5-oxopentanoic acid

C13H25NO3 — CID 90948928

IUPAC(4S)-4-(2-ethylhexylamino)-5-oxopentanoic acid
SMILESCCCCC(CC)CN[C@H](C=O)CCC(=O)O
InChIInChI=1S/C13H25NO3/c1-3-5-6-11(4-2)9-14-12(10-15)7-8-13(16)17/h10-12,14H,3-9H2,1-2H3,(H,16,17)/t11?,12-/m0/s1
InChIKeyHENJPYLMJUVZAV-KIYNQFGBSA-N
MW243.35 g/mol
LogP2.22
Rot. Bonds11

About (4S)-4-(2-ethylhexylamino)-5-oxopentanoic acid

(4S)-4-(2-ethylhexylamino)-5-oxopentanoic acid (PubChem CID 90948928) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (4S)-4-(2-ethylhexylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-(2-ethylhexylamino)-5-oxopentanoic acid
PubChem CID90948928
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name(4S)-4-(2-ethylhexylamino)-5-oxopentanoic acid
SMILESCCCCC(CC)CN[C@H](C=O)CCC(=O)O
InChIInChI=1S/C13H25NO3/c1-3-5-6-11(4-2)9-14-12(10-15)7-8-13(16)17/h10-12,14H,3-9H2,1-2H3,(H,16,17)/t11?,12-/m0/s1
InChIKeyHENJPYLMJUVZAV-KIYNQFGBSA-N
XLogP2.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-ethylhexylamino)pentanedioic acid
CID 87572097
5-(2-ethylhexylamino)-5-oxopentanoic acid
CID 4181990
(4S)-4-(carboxymethylamino)-5-oxopentanoic acid
CID 177256795
(4S)-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 22885522
3-(2-ethylhexylamino)-2-methylbutanoic acid
CID 107816704
butanedioic acid;N-(2-ethylhexyl)-3-hydroxybutanamide
CID 23615613
9-ethyloctadecanoic acid
CID 11045212
butanedioic acid;2-ethylhexan-1-ol
CID 159770263
7-ethyldodecanoic acid
CID 5282689
14-[(4-carboxy-1-oxobutan-2-yl)amino]tetradecanoic acid
CID 145026904
4-ethyloct-1-ene;hexanedioic acid
CID 175450276
5-amino-N-(2-ethylhexyl)hexanamide
CID 82851927

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-ethylhexylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-(2-ethylhexylamino)-5-oxopentanoic acid (CID 90948928) is (4S)-4-(2-ethylhexylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-(2-ethylhexylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-(2-ethylhexylamino)-5-oxopentanoic acid is CCCCC(CC)CN[C@H](C=O)CCC(=O)O.
What is the InChIKey of (4S)-4-(2-ethylhexylamino)-5-oxopentanoic acid?
The InChIKey is HENJPYLMJUVZAV-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-5-6-11(4-2)9-14-12(10-15)7-8-13(16)17/h10-12,14H,3-9H2,1-2H3,(H,16,17)/t11?,12-/m0/s1.
What are the key properties of (4S)-4-(2-ethylhexylamino)-5-oxopentanoic acid?
(4S)-4-(2-ethylhexylamino)-5-oxopentanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.22, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-ethylhexylamino)-5-oxopentanoic acid is sourced from PubChem (CID 90948928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).