hexyl (3S)-3-(methylamino)-4-oxopentanoate

C12H23NO3 — CID 88940463

IUPAChexyl (3S)-3-(methylamino)-4-oxopentanoate
SMILESCCCCCCOC(=O)C[C@H](NC)C(C)=O
InChIInChI=1S/C12H23NO3/c1-4-5-6-7-8-16-12(15)9-11(13-3)10(2)14/h11,13H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyNLUFLFHTSRJDHS-NSHDSACASA-N
MW229.32 g/mol
LogP1.68
Rot. Bonds9

About hexyl (3S)-3-(methylamino)-4-oxopentanoate

hexyl (3S)-3-(methylamino)-4-oxopentanoate (PubChem CID 88940463) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is hexyl (3S)-3-(methylamino)-4-oxopentanoate.

Molecular Properties

Compound Namehexyl (3S)-3-(methylamino)-4-oxopentanoate
PubChem CID88940463
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namehexyl (3S)-3-(methylamino)-4-oxopentanoate
SMILESCCCCCCOC(=O)C[C@H](NC)C(C)=O
InChIInChI=1S/C12H23NO3/c1-4-5-6-7-8-16-12(15)9-11(13-3)10(2)14/h11,13H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyNLUFLFHTSRJDHS-NSHDSACASA-N
XLogP1.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl (3S)-3-(methylamino)-4-oxopentanoate?
The IUPAC name of hexyl (3S)-3-(methylamino)-4-oxopentanoate (CID 88940463) is hexyl (3S)-3-(methylamino)-4-oxopentanoate.
What is the SMILES notation for hexyl (3S)-3-(methylamino)-4-oxopentanoate?
The canonical SMILES for hexyl (3S)-3-(methylamino)-4-oxopentanoate is CCCCCCOC(=O)C[C@H](NC)C(C)=O.
What is the InChIKey of hexyl (3S)-3-(methylamino)-4-oxopentanoate?
The InChIKey is NLUFLFHTSRJDHS-NSHDSACASA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-5-6-7-8-16-12(15)9-11(13-3)10(2)14/h11,13H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of hexyl (3S)-3-(methylamino)-4-oxopentanoate?
hexyl (3S)-3-(methylamino)-4-oxopentanoate has a molecular weight of 229.32 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (3S)-3-(methylamino)-4-oxopentanoate is sourced from PubChem (CID 88940463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).