(2S)-N-[(2S,5R)-5-ethyl-6-methylidene-3-oxooctan-2-yl]-3-methyl-2-(methylamino)butanamide

C17H32N2O2 — CID 138475676

IUPAC(2S)-N-[(2S,5R)-5-ethyl-6-methylidene-3-oxooctan-2-yl]-3-methyl-2-(methylamino)butanamide
SMILESC=C(CC)[C@H](CC)CC(=O)[C@H](C)NC(=O)[C@@H](NC)C(C)C
InChIInChI=1S/C17H32N2O2/c1-8-12(5)14(9-2)10-15(20)13(6)19-17(21)16(18-7)11(3)4/h11,13-14,16,18H,5,8-10H2,1-4,6-7H3,(H,19,21)/t13-,14+,16-/m0/s1
InChIKeyHEKWTRBKYAXZHN-LZWOXQAQSA-N
MW296.45 g/mol
LogP2.69
Rot. Bonds10

About (2S)-N-[(2S,5R)-5-ethyl-6-methylidene-3-oxooctan-2-yl]-3-methyl-2-(methylamino)butanamide

(2S)-N-[(2S,5R)-5-ethyl-6-methylidene-3-oxooctan-2-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 138475676) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is (2S)-N-[(2S,5R)-5-ethyl-6-methylidene-3-oxooctan-2-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,5R)-5-ethyl-6-methylidene-3-oxooctan-2-yl]-3-methyl-2-(methylamino)butanamide
PubChem CID138475676
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Name(2S)-N-[(2S,5R)-5-ethyl-6-methylidene-3-oxooctan-2-yl]-3-methyl-2-(methylamino)butanamide
SMILESC=C(CC)[C@H](CC)CC(=O)[C@H](C)NC(=O)[C@@H](NC)C(C)C
InChIInChI=1S/C17H32N2O2/c1-8-12(5)14(9-2)10-15(20)13(6)19-17(21)16(18-7)11(3)4/h11,13-14,16,18H,5,8-10H2,1-4,6-7H3,(H,19,21)/t13-,14+,16-/m0/s1
InChIKeyHEKWTRBKYAXZHN-LZWOXQAQSA-N
XLogP2.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,5R)-5-ethyl-6-methylidene-3-oxooctan-2-yl]-3-methyl-2-(methylamino)butanamide?
The IUPAC name of (2S)-N-[(2S,5R)-5-ethyl-6-methylidene-3-oxooctan-2-yl]-3-methyl-2-(methylamino)butanamide (CID 138475676) is (2S)-N-[(2S,5R)-5-ethyl-6-methylidene-3-oxooctan-2-yl]-3-methyl-2-(methylamino)butanamide.
What is the SMILES notation for (2S)-N-[(2S,5R)-5-ethyl-6-methylidene-3-oxooctan-2-yl]-3-methyl-2-(methylamino)butanamide?
The canonical SMILES for (2S)-N-[(2S,5R)-5-ethyl-6-methylidene-3-oxooctan-2-yl]-3-methyl-2-(methylamino)butanamide is C=C(CC)[C@H](CC)CC(=O)[C@H](C)NC(=O)[C@@H](NC)C(C)C.
What is the InChIKey of (2S)-N-[(2S,5R)-5-ethyl-6-methylidene-3-oxooctan-2-yl]-3-methyl-2-(methylamino)butanamide?
The InChIKey is HEKWTRBKYAXZHN-LZWOXQAQSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-8-12(5)14(9-2)10-15(20)13(6)19-17(21)16(18-7)11(3)4/h11,13-14,16,18H,5,8-10H2,1-4,6-7H3,(H,19,21)/t13-,14+,16-/m0/s1.
What are the key properties of (2S)-N-[(2S,5R)-5-ethyl-6-methylidene-3-oxooctan-2-yl]-3-methyl-2-(methylamino)butanamide?
(2S)-N-[(2S,5R)-5-ethyl-6-methylidene-3-oxooctan-2-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 296.45 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,5R)-5-ethyl-6-methylidene-3-oxooctan-2-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 138475676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).