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

C17H24N2O6S — CID 23844023

IUPAC2-acetamido-3-[3-acetamido-2-hydroxy-3-(4-methoxyphenyl)propyl]sulfanylpropanoic acid
SMILESCOc1ccc(C(NC(C)=O)C(O)CSCC(NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C17H24N2O6S/c1-10(20)18-14(17(23)24)8-26-9-15(22)16(19-11(2)21)12-4-6-13(25-3)7-5-12/h4-7,14-16,22H,8-9H2,1-3H3,(H,18,20)(H,19,21)(H,23,24)
InChIKeyJOXHZARZXPRLKE-UHFFFAOYSA-N
MW384.45 g/mol
LogP0.56
Rot. Bonds10

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

2-acetamido-3-[3-acetamido-2-hydroxy-3-(4-methoxyphenyl)propyl]sulfanylpropanoic acid (PubChem CID 23844023) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-acetamido-3-[3-acetamido-2-hydroxy-3-(4-methoxyphenyl)propyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[3-acetamido-2-hydroxy-3-(4-methoxyphenyl)propyl]sulfanylpropanoic acid
PubChem CID23844023
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Name2-acetamido-3-[3-acetamido-2-hydroxy-3-(4-methoxyphenyl)propyl]sulfanylpropanoic acid
SMILESCOc1ccc(C(NC(C)=O)C(O)CSCC(NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C17H24N2O6S/c1-10(20)18-14(17(23)24)8-26-9-15(22)16(19-11(2)21)12-4-6-13(25-3)7-5-12/h4-7,14-16,22H,8-9H2,1-3H3,(H,18,20)(H,19,21)(H,23,24)
InChIKeyJOXHZARZXPRLKE-UHFFFAOYSA-N
XLogP0.56
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-acetamido-3-[2-hydroxy-1-(4-methoxyphenyl)propyl]sulfanylpropanoic acid
CID 86273290
2-acetamido-3-[(5-methoxy-2-pyridinyl)sulfanyl]propanoic acid
CID 107768364
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510
(2R)-2-acetamido-3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
CID 107774545
methyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate
CID 102207453
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 64583484
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
(2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid
CID 107774788
(2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 107774236
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

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[3-acetamido-2-hydroxy-3-(4-methoxyphenyl)propyl]sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-[3-acetamido-2-hydroxy-3-(4-methoxyphenyl)propyl]sulfanylpropanoic acid (CID 23844023) is 2-acetamido-3-[3-acetamido-2-hydroxy-3-(4-methoxyphenyl)propyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[3-acetamido-2-hydroxy-3-(4-methoxyphenyl)propyl]sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[3-acetamido-2-hydroxy-3-(4-methoxyphenyl)propyl]sulfanylpropanoic acid is COc1ccc(C(NC(C)=O)C(O)CSCC(NC(C)=O)C(=O)O)cc1.
What is the InChIKey of 2-acetamido-3-[3-acetamido-2-hydroxy-3-(4-methoxyphenyl)propyl]sulfanylpropanoic acid?
The InChIKey is JOXHZARZXPRLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-10(20)18-14(17(23)24)8-26-9-15(22)16(19-11(2)21)12-4-6-13(25-3)7-5-12/h4-7,14-16,22H,8-9H2,1-3H3,(H,18,20)(H,19,21)(H,23,24).
What are the key properties of 2-acetamido-3-[3-acetamido-2-hydroxy-3-(4-methoxyphenyl)propyl]sulfanylpropanoic acid?
2-acetamido-3-[3-acetamido-2-hydroxy-3-(4-methoxyphenyl)propyl]sulfanylpropanoic acid has a molecular weight of 384.45 g/mol, XLogP of 0.56, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[3-acetamido-2-hydroxy-3-(4-methoxyphenyl)propyl]sulfanylpropanoic acid is sourced from PubChem (CID 23844023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).