(2S)-2-acetamido-3-methyl-N-pyridin-4-ylbutanamide

C12H17N3O2 — CID 51923132

IUPAC(2S)-2-acetamido-3-methyl-N-pyridin-4-ylbutanamide
SMILESCC(=O)N[C@H](C(=O)Nc1ccncc1)C(C)C
InChIInChI=1S/C12H17N3O2/c1-8(2)11(14-9(3)16)12(17)15-10-4-6-13-7-5-10/h4-8,11H,1-3H3,(H,14,16)(H,13,15,17)/t11-/m0/s1
InChIKeySWIILQJYAMKMDU-NSHDSACASA-N
MW235.29 g/mol
LogP1.18
Rot. Bonds4

About (2S)-2-acetamido-3-methyl-N-pyridin-4-ylbutanamide

(2S)-2-acetamido-3-methyl-N-pyridin-4-ylbutanamide (PubChem CID 51923132) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (2S)-2-acetamido-3-methyl-N-pyridin-4-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-methyl-N-pyridin-4-ylbutanamide
PubChem CID51923132
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(2S)-2-acetamido-3-methyl-N-pyridin-4-ylbutanamide
SMILESCC(=O)N[C@H](C(=O)Nc1ccncc1)C(C)C
InChIInChI=1S/C12H17N3O2/c1-8(2)11(14-9(3)16)12(17)15-10-4-6-13-7-5-10/h4-8,11H,1-3H3,(H,14,16)(H,13,15,17)/t11-/m0/s1
InChIKeySWIILQJYAMKMDU-NSHDSACASA-N
XLogP1.18
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-methyl-N-pyridin-4-ylbutanamide?
The IUPAC name of (2S)-2-acetamido-3-methyl-N-pyridin-4-ylbutanamide (CID 51923132) is (2S)-2-acetamido-3-methyl-N-pyridin-4-ylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-3-methyl-N-pyridin-4-ylbutanamide?
The canonical SMILES for (2S)-2-acetamido-3-methyl-N-pyridin-4-ylbutanamide is CC(=O)N[C@H](C(=O)Nc1ccncc1)C(C)C.
What is the InChIKey of (2S)-2-acetamido-3-methyl-N-pyridin-4-ylbutanamide?
The InChIKey is SWIILQJYAMKMDU-NSHDSACASA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8(2)11(14-9(3)16)12(17)15-10-4-6-13-7-5-10/h4-8,11H,1-3H3,(H,14,16)(H,13,15,17)/t11-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-methyl-N-pyridin-4-ylbutanamide?
(2S)-2-acetamido-3-methyl-N-pyridin-4-ylbutanamide has a molecular weight of 235.29 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-methyl-N-pyridin-4-ylbutanamide is sourced from PubChem (CID 51923132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).