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

C11H14BrNO4S — CID 21151106

IUPAC2-acetamido-3-(3-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSC1C=C(Br)C=CC1O)C(=O)O
InChIInChI=1S/C11H14BrNO4S/c1-6(14)13-8(11(16)17)5-18-10-4-7(12)2-3-9(10)15/h2-4,8-10,15H,5H2,1H3,(H,13,14)(H,16,17)
InChIKeyZQHJIBWLHAGDPQ-UHFFFAOYSA-N
MW336.21 g/mol
LogP0.89
Rot. Bonds5

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

2-acetamido-3-(3-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid (PubChem CID 21151106) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is 2-acetamido-3-(3-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid
PubChem CID21151106
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Name2-acetamido-3-(3-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSC1C=C(Br)C=CC1O)C(=O)O
InChIInChI=1S/C11H14BrNO4S/c1-6(14)13-8(11(16)17)5-18-10-4-7(12)2-3-9(10)15/h2-4,8-10,15H,5H2,1H3,(H,13,14)(H,16,17)
InChIKeyZQHJIBWLHAGDPQ-UHFFFAOYSA-N
XLogP0.89
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-(3-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid (CID 21151106) is 2-acetamido-3-(3-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(3-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(3-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid is CC(=O)NC(CSC1C=C(Br)C=CC1O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(3-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid?
The InChIKey is ZQHJIBWLHAGDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-6(14)13-8(11(16)17)5-18-10-4-7(12)2-3-9(10)15/h2-4,8-10,15H,5H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 2-acetamido-3-(3-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid?
2-acetamido-3-(3-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid has a molecular weight of 336.21 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid is sourced from PubChem (CID 21151106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).