(2S)-2-acetamido-3-(4-chlorocyclohexa-2,4-dien-1-yl)propanoic acid

C11H14ClNO3 — CID 70258418

IUPAC(2S)-2-acetamido-3-(4-chlorocyclohexa-2,4-dien-1-yl)propanoic acid
SMILESCC(=O)N[C@@H](CC1C=CC(Cl)=CC1)C(=O)O
InChIInChI=1S/C11H14ClNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2,4-5,8,10H,3,6H2,1H3,(H,13,14)(H,15,16)/t8?,10-/m0/s1
InChIKeyJIKMFPSVWIFTIB-HTLJXXAVSA-N
MW243.69 g/mol
LogP1.66
Rot. Bonds4

About (2S)-2-acetamido-3-(4-chlorocyclohexa-2,4-dien-1-yl)propanoic acid

(2S)-2-acetamido-3-(4-chlorocyclohexa-2,4-dien-1-yl)propanoic acid (PubChem CID 70258418) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(4-chlorocyclohexa-2,4-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(4-chlorocyclohexa-2,4-dien-1-yl)propanoic acid
PubChem CID70258418
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name(2S)-2-acetamido-3-(4-chlorocyclohexa-2,4-dien-1-yl)propanoic acid
SMILESCC(=O)N[C@@H](CC1C=CC(Cl)=CC1)C(=O)O
InChIInChI=1S/C11H14ClNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2,4-5,8,10H,3,6H2,1H3,(H,13,14)(H,15,16)/t8?,10-/m0/s1
InChIKeyJIKMFPSVWIFTIB-HTLJXXAVSA-N
XLogP1.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(4-chlorocyclohexa-2,4-dien-1-yl)propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-(4-chlorocyclohexa-2,4-dien-1-yl)propanoic acid (CID 70258418) is (2S)-2-acetamido-3-(4-chlorocyclohexa-2,4-dien-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-(4-chlorocyclohexa-2,4-dien-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-(4-chlorocyclohexa-2,4-dien-1-yl)propanoic acid is CC(=O)N[C@@H](CC1C=CC(Cl)=CC1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-(4-chlorocyclohexa-2,4-dien-1-yl)propanoic acid?
The InChIKey is JIKMFPSVWIFTIB-HTLJXXAVSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2,4-5,8,10H,3,6H2,1H3,(H,13,14)(H,15,16)/t8?,10-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(4-chlorocyclohexa-2,4-dien-1-yl)propanoic acid?
(2S)-2-acetamido-3-(4-chlorocyclohexa-2,4-dien-1-yl)propanoic acid has a molecular weight of 243.69 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(4-chlorocyclohexa-2,4-dien-1-yl)propanoic acid is sourced from PubChem (CID 70258418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).