(2S)-2-acetamido-3-methyl-N-pent-4-ynylbutanamide

C12H20N2O2 — CID 101403924

IUPAC(2S)-2-acetamido-3-methyl-N-pent-4-ynylbutanamide
SMILESC#CCCCNC(=O)[C@@H](NC(C)=O)C(C)C
InChIInChI=1S/C12H20N2O2/c1-5-6-7-8-13-12(16)11(9(2)3)14-10(4)15/h1,9,11H,6-8H2,2-4H3,(H,13,16)(H,14,15)/t11-/m0/s1
InChIKeySFBNXBKTPJERRQ-NSHDSACASA-N
MW224.30 g/mol
LogP0.68
Rot. Bonds6

About (2S)-2-acetamido-3-methyl-N-pent-4-ynylbutanamide

(2S)-2-acetamido-3-methyl-N-pent-4-ynylbutanamide (PubChem CID 101403924) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2S)-2-acetamido-3-methyl-N-pent-4-ynylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-methyl-N-pent-4-ynylbutanamide
PubChem CID101403924
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name(2S)-2-acetamido-3-methyl-N-pent-4-ynylbutanamide
SMILESC#CCCCNC(=O)[C@@H](NC(C)=O)C(C)C
InChIInChI=1S/C12H20N2O2/c1-5-6-7-8-13-12(16)11(9(2)3)14-10(4)15/h1,9,11H,6-8H2,2-4H3,(H,13,16)(H,14,15)/t11-/m0/s1
InChIKeySFBNXBKTPJERRQ-NSHDSACASA-N
XLogP0.68
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.68
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-3-methyl-N-pent-4-ynylbutanamide?
The IUPAC name of (2S)-2-acetamido-3-methyl-N-pent-4-ynylbutanamide (CID 101403924) is (2S)-2-acetamido-3-methyl-N-pent-4-ynylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-3-methyl-N-pent-4-ynylbutanamide?
The canonical SMILES for (2S)-2-acetamido-3-methyl-N-pent-4-ynylbutanamide is C#CCCCNC(=O)[C@@H](NC(C)=O)C(C)C.
What is the InChIKey of (2S)-2-acetamido-3-methyl-N-pent-4-ynylbutanamide?
The InChIKey is SFBNXBKTPJERRQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H20N2O2/c1-5-6-7-8-13-12(16)11(9(2)3)14-10(4)15/h1,9,11H,6-8H2,2-4H3,(H,13,16)(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-methyl-N-pent-4-ynylbutanamide?
(2S)-2-acetamido-3-methyl-N-pent-4-ynylbutanamide has a molecular weight of 224.30 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-methyl-N-pent-4-ynylbutanamide is sourced from PubChem (CID 101403924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).