N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]octanamide

C13H26N2O2 — CID 54208730

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]octanamide
SMILESCCCCCCCC(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C13H26N2O2/c1-4-5-6-7-8-9-11(16)15-12(10(2)3)13(14)17/h10,12H,4-9H2,1-3H3,(H2,14,17)(H,15,16)/t12-/m0/s1
InChIKeyPUKCMUXIMBSTQR-LBPRGKRZSA-N
MW242.36 g/mol
LogP1.97
Rot. Bonds9

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]octanamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]octanamide (PubChem CID 54208730) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]octanamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]octanamide
PubChem CID54208730
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]octanamide
SMILESCCCCCCCC(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C13H26N2O2/c1-4-5-6-7-8-9-11(16)15-12(10(2)3)13(14)17/h10,12H,4-9H2,1-3H3,(H2,14,17)(H,15,16)/t12-/m0/s1
InChIKeyPUKCMUXIMBSTQR-LBPRGKRZSA-N
XLogP1.97
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]octanamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]octanamide (CID 54208730) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]octanamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]octanamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]octanamide is CCCCCCCC(=O)N[C@H](C(N)=O)C(C)C.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]octanamide?
The InChIKey is PUKCMUXIMBSTQR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-4-5-6-7-8-9-11(16)15-12(10(2)3)13(14)17/h10,12H,4-9H2,1-3H3,(H2,14,17)(H,15,16)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]octanamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]octanamide has a molecular weight of 242.36 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]octanamide is sourced from PubChem (CID 54208730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).