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

C11H14ClNO4S — CID 163048310

IUPAC(2R)-2-acetamido-3-[(1S,6S)-4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CS[C@H]1C=CC(Cl)=C[C@@H]1O)C(=O)O
InChIInChI=1S/C11H14ClNO4S/c1-6(14)13-8(11(16)17)5-18-10-3-2-7(12)4-9(10)15/h2-4,8-10,15H,5H2,1H3,(H,13,14)(H,16,17)/t8-,9-,10-/m0/s1
InChIKeyYDSIUSSIDCJEJW-GUBZILKMSA-N
MW291.76 g/mol
LogP0.73
Rot. Bonds5

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

(2R)-2-acetamido-3-[(1S,6S)-4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl]sulfanylpropanoic acid (PubChem CID 163048310) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(1S,6S)-4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(1S,6S)-4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl]sulfanylpropanoic acid
PubChem CID163048310
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Name(2R)-2-acetamido-3-[(1S,6S)-4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CS[C@H]1C=CC(Cl)=C[C@@H]1O)C(=O)O
InChIInChI=1S/C11H14ClNO4S/c1-6(14)13-8(11(16)17)5-18-10-3-2-7(12)4-9(10)15/h2-4,8-10,15H,5H2,1H3,(H,13,14)(H,16,17)/t8-,9-,10-/m0/s1
InChIKeyYDSIUSSIDCJEJW-GUBZILKMSA-N
XLogP0.73
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 50.73
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-[(1S,6S)-4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(1S,6S)-4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl]sulfanylpropanoic acid (CID 163048310) is (2R)-2-acetamido-3-[(1S,6S)-4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(1S,6S)-4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(1S,6S)-4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl]sulfanylpropanoic acid is CC(=O)N[C@@H](CS[C@H]1C=CC(Cl)=C[C@@H]1O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(1S,6S)-4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl]sulfanylpropanoic acid?
The InChIKey is YDSIUSSIDCJEJW-GUBZILKMSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-6(14)13-8(11(16)17)5-18-10-3-2-7(12)4-9(10)15/h2-4,8-10,15H,5H2,1H3,(H,13,14)(H,16,17)/t8-,9-,10-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(1S,6S)-4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[(1S,6S)-4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl]sulfanylpropanoic acid has a molecular weight of 291.76 g/mol, XLogP of 0.73, 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-[(1S,6S)-4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl]sulfanylpropanoic acid is sourced from PubChem (CID 163048310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).