(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-methylsulfanylbutanamide

C15H22N2O4S — CID 22812625

IUPAC(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(C)=O)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C15H22N2O4S/c1-10(18)17-12(6-8-22-2)15(21)16-7-5-11-3-4-13(19)14(20)9-11/h3-4,9,12,19-20H,5-8H2,1-2H3,(H,16,21)(H,17,18)/t12-/m0/s1
InChIKeyQCDZESBHHYRZDC-LBPRGKRZSA-N
MW326.42 g/mol
LogP1.01
Rot. Bonds8

About (2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-methylsulfanylbutanamide

(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-methylsulfanylbutanamide (PubChem CID 22812625) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-methylsulfanylbutanamide
PubChem CID22812625
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(C)=O)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C15H22N2O4S/c1-10(18)17-12(6-8-22-2)15(21)16-7-5-11-3-4-13(19)14(20)9-11/h3-4,9,12,19-20H,5-8H2,1-2H3,(H,16,21)(H,17,18)/t12-/m0/s1
InChIKeyQCDZESBHHYRZDC-LBPRGKRZSA-N
XLogP1.01
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 101442129
2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 21105779
(2S)-2-acetamido-N-[2-(5-methylfuran-2-yl)ethyl]-4-methylsulfanylbutanamide
CID 91793555
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxypropanamide
CID 69294862
N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 59760615
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 42987174
4-ethyl-N-[4-methylsulfanyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]benzamide
CID 2973766
2-acetamido-3-(3,4-dihydroxyphenyl)propanamide
CID 10466712
N-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 7872328
N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43001783
2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid
CID 4105432
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-methylsulfanylbutanamide (CID 22812625) is (2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-methylsulfanylbutanamide is CSCC[C@H](NC(C)=O)C(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-methylsulfanylbutanamide?
The InChIKey is QCDZESBHHYRZDC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-10(18)17-12(6-8-22-2)15(21)16-7-5-11-3-4-13(19)14(20)9-11/h3-4,9,12,19-20H,5-8H2,1-2H3,(H,16,21)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-methylsulfanylbutanamide?
(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-methylsulfanylbutanamide has a molecular weight of 326.42 g/mol, XLogP of 1.01, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 22812625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).