2-acetamido-3-(4-chloro-4-hydroxycyclohexa-2,5-dien-1-yl)propanoic acid

C11H14ClNO4 — CID 22217614

IUPAC2-acetamido-3-(4-chloro-4-hydroxycyclohexa-2,5-dien-1-yl)propanoic acid
SMILESCC(=O)NC(CC1C=CC(O)(Cl)C=C1)C(=O)O
InChIInChI=1S/C11H14ClNO4/c1-7(14)13-9(10(15)16)6-8-2-4-11(12,17)5-3-8/h2-5,8-9,17H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyHGDJQYVVVUWPBA-UHFFFAOYSA-N
MW259.69 g/mol
LogP0.64
Rot. Bonds4

About 2-acetamido-3-(4-chloro-4-hydroxycyclohexa-2,5-dien-1-yl)propanoic acid

2-acetamido-3-(4-chloro-4-hydroxycyclohexa-2,5-dien-1-yl)propanoic acid (PubChem CID 22217614) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is 2-acetamido-3-(4-chloro-4-hydroxycyclohexa-2,5-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-chloro-4-hydroxycyclohexa-2,5-dien-1-yl)propanoic acid
PubChem CID22217614
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Name2-acetamido-3-(4-chloro-4-hydroxycyclohexa-2,5-dien-1-yl)propanoic acid
SMILESCC(=O)NC(CC1C=CC(O)(Cl)C=C1)C(=O)O
InChIInChI=1S/C11H14ClNO4/c1-7(14)13-9(10(15)16)6-8-2-4-11(12,17)5-3-8/h2-5,8-9,17H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyHGDJQYVVVUWPBA-UHFFFAOYSA-N
XLogP0.64
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-3-(4-chlorocyclohexa-2,4-dien-1-yl)propanoic acid
CID 70258418
tris(2-acetamidobutanedioic acid);phosphane
CID 174666186
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
2-acetamido-3-hydroxypropanoic acid;sulfane
CID 175323357
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
2-acetamidobutanoic acid;ethane;methanol
CID 143023346
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
(Z,2S)-2-acetamidohex-4-enoic acid
CID 88873781
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
(2R)-2-acetamidopentanedioic acid
CID 161394708
lithium;(2R)-2-acetamido-3-sulfanylpropanoic acid;hydride
CID 175290404

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-chloro-4-hydroxycyclohexa-2,5-dien-1-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(4-chloro-4-hydroxycyclohexa-2,5-dien-1-yl)propanoic acid (CID 22217614) is 2-acetamido-3-(4-chloro-4-hydroxycyclohexa-2,5-dien-1-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-chloro-4-hydroxycyclohexa-2,5-dien-1-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4-chloro-4-hydroxycyclohexa-2,5-dien-1-yl)propanoic acid is CC(=O)NC(CC1C=CC(O)(Cl)C=C1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-chloro-4-hydroxycyclohexa-2,5-dien-1-yl)propanoic acid?
The InChIKey is HGDJQYVVVUWPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-7(14)13-9(10(15)16)6-8-2-4-11(12,17)5-3-8/h2-5,8-9,17H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-3-(4-chloro-4-hydroxycyclohexa-2,5-dien-1-yl)propanoic acid?
2-acetamido-3-(4-chloro-4-hydroxycyclohexa-2,5-dien-1-yl)propanoic acid has a molecular weight of 259.69 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-chloro-4-hydroxycyclohexa-2,5-dien-1-yl)propanoic acid is sourced from PubChem (CID 22217614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).