(2R)-2-acetamido-3-(6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid

C11H15NO4S — CID 91526878

IUPAC(2R)-2-acetamido-3-(6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC1C=CC=CC1O)C(=O)O
InChIInChI=1S/C11H15NO4S/c1-7(13)12-8(11(15)16)6-17-10-5-3-2-4-9(10)14/h2-5,8-10,14H,6H2,1H3,(H,12,13)(H,15,16)/t8-,9?,10?/m0/s1
InChIKeyJYANGQGNXXGXIM-IDKOKCKLSA-N
MW257.31 g/mol
LogP0.16
Rot. Bonds5

About (2R)-2-acetamido-3-(6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid

(2R)-2-acetamido-3-(6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid (PubChem CID 91526878) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid
PubChem CID91526878
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name(2R)-2-acetamido-3-(6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC1C=CC=CC1O)C(=O)O
InChIInChI=1S/C11H15NO4S/c1-7(13)12-8(11(15)16)6-17-10-5-3-2-4-9(10)14/h2-5,8-10,14H,6H2,1H3,(H,12,13)(H,15,16)/t8-,9?,10?/m0/s1
InChIKeyJYANGQGNXXGXIM-IDKOKCKLSA-N
XLogP0.16
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid (CID 91526878) is (2R)-2-acetamido-3-(6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid is CC(=O)N[C@@H](CSC1C=CC=CC1O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid?
The InChIKey is JYANGQGNXXGXIM-IDKOKCKLSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-7(13)12-8(11(15)16)6-17-10-5-3-2-4-9(10)14/h2-5,8-10,14H,6H2,1H3,(H,12,13)(H,15,16)/t8-,9?,10?/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid?
(2R)-2-acetamido-3-(6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid has a molecular weight of 257.31 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid is sourced from PubChem (CID 91526878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).