(2S)-N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]-2-(propan-2-ylamino)propanamide

C14H28N2O2 — CID 164715904

IUPAC(2S)-N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]-2-(propan-2-ylamino)propanamide
SMILESCC(C)N[C@@H](C)C(=O)N[C@H](C(=O)C(C)C)C(C)C
InChIInChI=1S/C14H28N2O2/c1-8(2)12(13(17)9(3)4)16-14(18)11(7)15-10(5)6/h8-12,15H,1-7H3,(H,16,18)/t11-,12-/m0/s1
InChIKeyXJLKSFBRXXOLBV-RYUDHWBXSA-N
MW256.39 g/mol
LogP1.74
Rot. Bonds7

About (2S)-N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]-2-(propan-2-ylamino)propanamide

(2S)-N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]-2-(propan-2-ylamino)propanamide (PubChem CID 164715904) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is (2S)-N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]-2-(propan-2-ylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]-2-(propan-2-ylamino)propanamide
PubChem CID164715904
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name(2S)-N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]-2-(propan-2-ylamino)propanamide
SMILESCC(C)N[C@@H](C)C(=O)N[C@H](C(=O)C(C)C)C(C)C
InChIInChI=1S/C14H28N2O2/c1-8(2)12(13(17)9(3)4)16-14(18)11(7)15-10(5)6/h8-12,15H,1-7H3,(H,16,18)/t11-,12-/m0/s1
InChIKeyXJLKSFBRXXOLBV-RYUDHWBXSA-N
XLogP1.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]-2-(propan-2-ylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]-2-(propan-2-ylamino)propanamide (CID 164715904) is (2S)-N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]-2-(propan-2-ylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]-2-(propan-2-ylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]-2-(propan-2-ylamino)propanamide is CC(C)N[C@@H](C)C(=O)N[C@H](C(=O)C(C)C)C(C)C.
What is the InChIKey of (2S)-N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]-2-(propan-2-ylamino)propanamide?
The InChIKey is XJLKSFBRXXOLBV-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-8(2)12(13(17)9(3)4)16-14(18)11(7)15-10(5)6/h8-12,15H,1-7H3,(H,16,18)/t11-,12-/m0/s1.
What are the key properties of (2S)-N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]-2-(propan-2-ylamino)propanamide?
(2S)-N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]-2-(propan-2-ylamino)propanamide has a molecular weight of 256.39 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]-2-(propan-2-ylamino)propanamide is sourced from PubChem (CID 164715904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).