[(E,4S)-2-oxonon-5-en-4-yl] (2R)-2-amino-3-methylbutanoate

C14H25NO3 — CID 160517729

IUPAC[(E,4S)-2-oxonon-5-en-4-yl] (2R)-2-amino-3-methylbutanoate
SMILESCCC/C=C/[C@H](CC(C)=O)OC(=O)[C@H](N)C(C)C
InChIInChI=1S/C14H25NO3/c1-5-6-7-8-12(9-11(4)16)18-14(17)13(15)10(2)3/h7-8,10,12-13H,5-6,9,15H2,1-4H3/b8-7+/t12-,13-/m1/s1
InChIKeyTVQVQRUYJHMNJJ-WUOSCTTQSA-N
MW255.36 g/mol
LogP2.22
Rot. Bonds8

About [(E,4S)-2-oxonon-5-en-4-yl] (2R)-2-amino-3-methylbutanoate

[(E,4S)-2-oxonon-5-en-4-yl] (2R)-2-amino-3-methylbutanoate (PubChem CID 160517729) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is [(E,4S)-2-oxonon-5-en-4-yl] (2R)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(E,4S)-2-oxonon-5-en-4-yl] (2R)-2-amino-3-methylbutanoate
PubChem CID160517729
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name[(E,4S)-2-oxonon-5-en-4-yl] (2R)-2-amino-3-methylbutanoate
SMILESCCC/C=C/[C@H](CC(C)=O)OC(=O)[C@H](N)C(C)C
InChIInChI=1S/C14H25NO3/c1-5-6-7-8-12(9-11(4)16)18-14(17)13(15)10(2)3/h7-8,10,12-13H,5-6,9,15H2,1-4H3/b8-7+/t12-,13-/m1/s1
InChIKeyTVQVQRUYJHMNJJ-WUOSCTTQSA-N
XLogP2.22
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E,4S)-2-oxonon-5-en-4-yl] (2R)-2-amino-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

4-hydroxynon-5-en-2-one
CID 71379683
tert-butyl (E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate
CID 25067782
1-oxohexan-2-yl (2S)-2-amino-3-methylbutanoate
CID 54205503
ethyl (E)-3-methoxyoct-4-enoate
CID 150793595
pentan-2-yl (2R)-2-amino-3-methylbutanoate
CID 102982424
dimethyl 2-[(E)-hept-3-en-2-yl]propanedioate
CID 134981164
1-hydroxyethyl 2-amino-3-methylbutanoate
CID 87071351
methyl (2S)-2-[[(E)-3-hydroxyoct-4-enoyl]amino]-3-methylbutanoate
CID 158270348
2-aminododec-8-en-3-yl acetate
CID 163107769
[(E,2R,5R)-5-hydroxy-3-methylidenedec-6-en-2-yl] N,N-dimethylcarbamate
CID 11615816
(3S,4S)-3-methylnon-5-en-4-amine
CID 57021355
1-hydroxyethyl hex-2-enoate
CID 175435147

Frequently Asked Questions

What is the IUPAC name of [(E,4S)-2-oxonon-5-en-4-yl] (2R)-2-amino-3-methylbutanoate?
The IUPAC name of [(E,4S)-2-oxonon-5-en-4-yl] (2R)-2-amino-3-methylbutanoate (CID 160517729) is [(E,4S)-2-oxonon-5-en-4-yl] (2R)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(E,4S)-2-oxonon-5-en-4-yl] (2R)-2-amino-3-methylbutanoate?
The canonical SMILES for [(E,4S)-2-oxonon-5-en-4-yl] (2R)-2-amino-3-methylbutanoate is CCC/C=C/[C@H](CC(C)=O)OC(=O)[C@H](N)C(C)C.
What is the InChIKey of [(E,4S)-2-oxonon-5-en-4-yl] (2R)-2-amino-3-methylbutanoate?
The InChIKey is TVQVQRUYJHMNJJ-WUOSCTTQSA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-6-7-8-12(9-11(4)16)18-14(17)13(15)10(2)3/h7-8,10,12-13H,5-6,9,15H2,1-4H3/b8-7+/t12-,13-/m1/s1.
What are the key properties of [(E,4S)-2-oxonon-5-en-4-yl] (2R)-2-amino-3-methylbutanoate?
[(E,4S)-2-oxonon-5-en-4-yl] (2R)-2-amino-3-methylbutanoate has a molecular weight of 255.36 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-2-oxonon-5-en-4-yl] (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 160517729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).