2-acetamido-3-[2-hydroxy-1-(4-methoxyphenyl)propyl]sulfanylpropanoic acid

C15H21NO5S — CID 86273290

IUPAC2-acetamido-3-[2-hydroxy-1-(4-methoxyphenyl)propyl]sulfanylpropanoic acid
SMILESCOc1ccc(C(SCC(NC(C)=O)C(=O)O)C(C)O)cc1
InChIInChI=1S/C15H21NO5S/c1-9(17)14(11-4-6-12(21-3)7-5-11)22-8-13(15(19)20)16-10(2)18/h4-7,9,13-14,17H,8H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyUWFXUCLUEKXYJY-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.44
Rot. Bonds8

About 2-acetamido-3-[2-hydroxy-1-(4-methoxyphenyl)propyl]sulfanylpropanoic acid

2-acetamido-3-[2-hydroxy-1-(4-methoxyphenyl)propyl]sulfanylpropanoic acid (PubChem CID 86273290) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-acetamido-3-[2-hydroxy-1-(4-methoxyphenyl)propyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[2-hydroxy-1-(4-methoxyphenyl)propyl]sulfanylpropanoic acid
PubChem CID86273290
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name2-acetamido-3-[2-hydroxy-1-(4-methoxyphenyl)propyl]sulfanylpropanoic acid
SMILESCOc1ccc(C(SCC(NC(C)=O)C(=O)O)C(C)O)cc1
InChIInChI=1S/C15H21NO5S/c1-9(17)14(11-4-6-12(21-3)7-5-11)22-8-13(15(19)20)16-10(2)18/h4-7,9,13-14,17H,8H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyUWFXUCLUEKXYJY-UHFFFAOYSA-N
XLogP1.44
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-3-[3-acetamido-2-hydroxy-3-(4-methoxyphenyl)propyl]sulfanylpropanoic acid
CID 23844023
2-acetamido-3-[(5-methoxy-2-pyridinyl)sulfanyl]propanoic acid
CID 107768364
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 64583484
methyl 2-acetamido-3-[2-ethoxy-1-(4-methoxyphenyl)-2-oxoethyl]sulfanylpropanoate
CID 175023703
(2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid
CID 118063122
(2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid
CID 122372451
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 10774699
N-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide
CID 129411973
N-[(S)-(4-ethoxyphenyl)-(4-methoxyphenyl)methyl]acetamide
CID 878876
2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
CID 64582885
N-[(R)-(4-ethoxyphenyl)-(4-methoxyphenyl)methyl]acetamide
CID 878875

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2-hydroxy-1-(4-methoxyphenyl)propyl]sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-[2-hydroxy-1-(4-methoxyphenyl)propyl]sulfanylpropanoic acid (CID 86273290) is 2-acetamido-3-[2-hydroxy-1-(4-methoxyphenyl)propyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[2-hydroxy-1-(4-methoxyphenyl)propyl]sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[2-hydroxy-1-(4-methoxyphenyl)propyl]sulfanylpropanoic acid is COc1ccc(C(SCC(NC(C)=O)C(=O)O)C(C)O)cc1.
What is the InChIKey of 2-acetamido-3-[2-hydroxy-1-(4-methoxyphenyl)propyl]sulfanylpropanoic acid?
The InChIKey is UWFXUCLUEKXYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-9(17)14(11-4-6-12(21-3)7-5-11)22-8-13(15(19)20)16-10(2)18/h4-7,9,13-14,17H,8H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-acetamido-3-[2-hydroxy-1-(4-methoxyphenyl)propyl]sulfanylpropanoic acid?
2-acetamido-3-[2-hydroxy-1-(4-methoxyphenyl)propyl]sulfanylpropanoic acid has a molecular weight of 327.40 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2-hydroxy-1-(4-methoxyphenyl)propyl]sulfanylpropanoic acid is sourced from PubChem (CID 86273290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).