(2S)-2-acetamido-N-[2-(5-methylfuran-2-yl)ethyl]-4-methylsulfanylbutanamide

C14H22N2O3S — CID 91793555

IUPAC(2S)-2-acetamido-N-[2-(5-methylfuran-2-yl)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(C)=O)C(=O)NCCc1ccc(C)o1
InChIInChI=1S/C14H22N2O3S/c1-10-4-5-12(19-10)6-8-15-14(18)13(7-9-20-3)16-11(2)17/h4-5,13H,6-9H2,1-3H3,(H,15,18)(H,16,17)/t13-/m0/s1
InChIKeyWBHDAUDYEXUQEJ-ZDUSSCGKSA-N
MW298.41 g/mol
LogP1.50
Rot. Bonds8

About (2S)-2-acetamido-N-[2-(5-methylfuran-2-yl)ethyl]-4-methylsulfanylbutanamide

(2S)-2-acetamido-N-[2-(5-methylfuran-2-yl)ethyl]-4-methylsulfanylbutanamide (PubChem CID 91793555) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[2-(5-methylfuran-2-yl)ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[2-(5-methylfuran-2-yl)ethyl]-4-methylsulfanylbutanamide
PubChem CID91793555
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name(2S)-2-acetamido-N-[2-(5-methylfuran-2-yl)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(C)=O)C(=O)NCCc1ccc(C)o1
InChIInChI=1S/C14H22N2O3S/c1-10-4-5-12(19-10)6-8-15-14(18)13(7-9-20-3)16-11(2)17/h4-5,13H,6-9H2,1-3H3,(H,15,18)(H,16,17)/t13-/m0/s1
InChIKeyWBHDAUDYEXUQEJ-ZDUSSCGKSA-N
XLogP1.50
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 22812625
N-[2-(5-methylfuran-2-yl)ethyl]propanamide
CID 110872482
(2S)-2-acetamido-N-(2-methyl-1-benzofuran-5-yl)-4-methylsulfanylbutanamide
CID 131940697
N-[2-(5-methylfuran-2-yl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 90652745
(4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate
CID 122675221
2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid
CID 4105432
methyl 2-acetamido-3-(5-methylfuran-2-yl)propanoate
CID 139762783
methyl 2-[2-(5-methylfuran-2-yl)ethylcarbamoyl]butanoate
CID 115187971
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
2-(carbamoylamino)-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 55802358
(2S)-2-acetamido-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-4-methylsulfanylbutanamide
CID 91796522
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[2-(5-methylfuran-2-yl)ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-[2-(5-methylfuran-2-yl)ethyl]-4-methylsulfanylbutanamide (CID 91793555) is (2S)-2-acetamido-N-[2-(5-methylfuran-2-yl)ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[2-(5-methylfuran-2-yl)ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-[2-(5-methylfuran-2-yl)ethyl]-4-methylsulfanylbutanamide is CSCC[C@H](NC(C)=O)C(=O)NCCc1ccc(C)o1.
What is the InChIKey of (2S)-2-acetamido-N-[2-(5-methylfuran-2-yl)ethyl]-4-methylsulfanylbutanamide?
The InChIKey is WBHDAUDYEXUQEJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-10-4-5-12(19-10)6-8-15-14(18)13(7-9-20-3)16-11(2)17/h4-5,13H,6-9H2,1-3H3,(H,15,18)(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[2-(5-methylfuran-2-yl)ethyl]-4-methylsulfanylbutanamide?
(2S)-2-acetamido-N-[2-(5-methylfuran-2-yl)ethyl]-4-methylsulfanylbutanamide has a molecular weight of 298.41 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[2-(5-methylfuran-2-yl)ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 91793555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).