(2S)-2-acetamido-N-[2-(2-methylimidazol-1-yl)ethyl]-4-methylsulfanylbutanamide

C13H22N4O2S — CID 90653187

IUPAC(2S)-2-acetamido-N-[2-(2-methylimidazol-1-yl)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(C)=O)C(=O)NCCn1ccnc1C
InChIInChI=1S/C13H22N4O2S/c1-10-14-5-7-17(10)8-6-15-13(19)12(4-9-20-3)16-11(2)18/h5,7,12H,4,6,8-9H2,1-3H3,(H,15,19)(H,16,18)/t12-/m0/s1
InChIKeyHVYGXVLRTTXUEL-LBPRGKRZSA-N
MW298.41 g/mol
LogP0.57
Rot. Bonds8

About (2S)-2-acetamido-N-[2-(2-methylimidazol-1-yl)ethyl]-4-methylsulfanylbutanamide

(2S)-2-acetamido-N-[2-(2-methylimidazol-1-yl)ethyl]-4-methylsulfanylbutanamide (PubChem CID 90653187) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[2-(2-methylimidazol-1-yl)ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[2-(2-methylimidazol-1-yl)ethyl]-4-methylsulfanylbutanamide
PubChem CID90653187
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name(2S)-2-acetamido-N-[2-(2-methylimidazol-1-yl)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(C)=O)C(=O)NCCn1ccnc1C
InChIInChI=1S/C13H22N4O2S/c1-10-14-5-7-17(10)8-6-15-13(19)12(4-9-20-3)16-11(2)18/h5,7,12H,4,6,8-9H2,1-3H3,(H,15,19)(H,16,18)/t12-/m0/s1
InChIKeyHVYGXVLRTTXUEL-LBPRGKRZSA-N
XLogP0.57
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[2-(2-methylimidazol-1-yl)ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-[2-(2-methylimidazol-1-yl)ethyl]-4-methylsulfanylbutanamide (CID 90653187) is (2S)-2-acetamido-N-[2-(2-methylimidazol-1-yl)ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[2-(2-methylimidazol-1-yl)ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-[2-(2-methylimidazol-1-yl)ethyl]-4-methylsulfanylbutanamide is CSCC[C@H](NC(C)=O)C(=O)NCCn1ccnc1C.
What is the InChIKey of (2S)-2-acetamido-N-[2-(2-methylimidazol-1-yl)ethyl]-4-methylsulfanylbutanamide?
The InChIKey is HVYGXVLRTTXUEL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-10-14-5-7-17(10)8-6-15-13(19)12(4-9-20-3)16-11(2)18/h5,7,12H,4,6,8-9H2,1-3H3,(H,15,19)(H,16,18)/t12-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[2-(2-methylimidazol-1-yl)ethyl]-4-methylsulfanylbutanamide?
(2S)-2-acetamido-N-[2-(2-methylimidazol-1-yl)ethyl]-4-methylsulfanylbutanamide has a molecular weight of 298.41 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[2-(2-methylimidazol-1-yl)ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 90653187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).