(2S)-2-acetamido-N-but-3-ynyl-3-methylbutanamide

C11H18N2O2 — CID 162405772

IUPAC(2S)-2-acetamido-N-but-3-ynyl-3-methylbutanamide
SMILESC#CCCNC(=O)[C@@H](NC(C)=O)C(C)C
InChIInChI=1S/C11H18N2O2/c1-5-6-7-12-11(15)10(8(2)3)13-9(4)14/h1,8,10H,6-7H2,2-4H3,(H,12,15)(H,13,14)/t10-/m0/s1
InChIKeyPPLSRNWKUWPXHB-JTQLQIEISA-N
MW210.28 g/mol
LogP0.29
Rot. Bonds5

About (2S)-2-acetamido-N-but-3-ynyl-3-methylbutanamide

(2S)-2-acetamido-N-but-3-ynyl-3-methylbutanamide (PubChem CID 162405772) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is (2S)-2-acetamido-N-but-3-ynyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-but-3-ynyl-3-methylbutanamide
PubChem CID162405772
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name(2S)-2-acetamido-N-but-3-ynyl-3-methylbutanamide
SMILESC#CCCNC(=O)[C@@H](NC(C)=O)C(C)C
InChIInChI=1S/C11H18N2O2/c1-5-6-7-12-11(15)10(8(2)3)13-9(4)14/h1,8,10H,6-7H2,2-4H3,(H,12,15)(H,13,14)/t10-/m0/s1
InChIKeyPPLSRNWKUWPXHB-JTQLQIEISA-N
XLogP0.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.29
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-but-3-ynyl-3-methylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-but-3-ynyl-3-methylbutanamide (CID 162405772) is (2S)-2-acetamido-N-but-3-ynyl-3-methylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-but-3-ynyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-but-3-ynyl-3-methylbutanamide is C#CCCNC(=O)[C@@H](NC(C)=O)C(C)C.
What is the InChIKey of (2S)-2-acetamido-N-but-3-ynyl-3-methylbutanamide?
The InChIKey is PPLSRNWKUWPXHB-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18N2O2/c1-5-6-7-12-11(15)10(8(2)3)13-9(4)14/h1,8,10H,6-7H2,2-4H3,(H,12,15)(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-but-3-ynyl-3-methylbutanamide?
(2S)-2-acetamido-N-but-3-ynyl-3-methylbutanamide has a molecular weight of 210.28 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-but-3-ynyl-3-methylbutanamide is sourced from PubChem (CID 162405772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).