(2S)-2-acetamido-N-hex-5-ynyl-3-methylbutanamide

C13H22N2O2 — CID 162406061

IUPAC(2S)-2-acetamido-N-hex-5-ynyl-3-methylbutanamide
SMILESC#CCCCCNC(=O)[C@@H](NC(C)=O)C(C)C
InChIInChI=1S/C13H22N2O2/c1-5-6-7-8-9-14-13(17)12(10(2)3)15-11(4)16/h1,10,12H,6-9H2,2-4H3,(H,14,17)(H,15,16)/t12-/m0/s1
InChIKeyALXIGQZQKNAKCX-LBPRGKRZSA-N
MW238.33 g/mol
LogP1.07
Rot. Bonds7

About (2S)-2-acetamido-N-hex-5-ynyl-3-methylbutanamide

(2S)-2-acetamido-N-hex-5-ynyl-3-methylbutanamide (PubChem CID 162406061) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (2S)-2-acetamido-N-hex-5-ynyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-hex-5-ynyl-3-methylbutanamide
PubChem CID162406061
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name(2S)-2-acetamido-N-hex-5-ynyl-3-methylbutanamide
SMILESC#CCCCCNC(=O)[C@@H](NC(C)=O)C(C)C
InChIInChI=1S/C13H22N2O2/c1-5-6-7-8-9-14-13(17)12(10(2)3)15-11(4)16/h1,10,12H,6-9H2,2-4H3,(H,14,17)(H,15,16)/t12-/m0/s1
InChIKeyALXIGQZQKNAKCX-LBPRGKRZSA-N
XLogP1.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-hex-5-ynyl-3-methylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-hex-5-ynyl-3-methylbutanamide (CID 162406061) is (2S)-2-acetamido-N-hex-5-ynyl-3-methylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-hex-5-ynyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-hex-5-ynyl-3-methylbutanamide is C#CCCCCNC(=O)[C@@H](NC(C)=O)C(C)C.
What is the InChIKey of (2S)-2-acetamido-N-hex-5-ynyl-3-methylbutanamide?
The InChIKey is ALXIGQZQKNAKCX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-6-7-8-9-14-13(17)12(10(2)3)15-11(4)16/h1,10,12H,6-9H2,2-4H3,(H,14,17)(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-hex-5-ynyl-3-methylbutanamide?
(2S)-2-acetamido-N-hex-5-ynyl-3-methylbutanamide has a molecular weight of 238.33 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-hex-5-ynyl-3-methylbutanamide is sourced from PubChem (CID 162406061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).