(2S)-2-(2-acetamidopropanoylamino)-3-cyclohexa-1,3-dien-1-ylpropanoic acid

C14H20N2O4 — CID 70822928

IUPAC(2S)-2-(2-acetamidopropanoylamino)-3-cyclohexa-1,3-dien-1-ylpropanoic acid
SMILESCC(=O)NC(C)C(=O)N[C@@H](CC1=CC=CCC1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-9(15-10(2)17)13(18)16-12(14(19)20)8-11-6-4-3-5-7-11/h3-4,6,9,12H,5,7-8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t9?,12-/m0/s1
InChIKeyIYILAFCUFRHCGK-ACGXKRRESA-N
MW280.32 g/mol
LogP0.75
Rot. Bonds6

About (2S)-2-(2-acetamidopropanoylamino)-3-cyclohexa-1,3-dien-1-ylpropanoic acid

(2S)-2-(2-acetamidopropanoylamino)-3-cyclohexa-1,3-dien-1-ylpropanoic acid (PubChem CID 70822928) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S)-2-(2-acetamidopropanoylamino)-3-cyclohexa-1,3-dien-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-acetamidopropanoylamino)-3-cyclohexa-1,3-dien-1-ylpropanoic acid
PubChem CID70822928
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S)-2-(2-acetamidopropanoylamino)-3-cyclohexa-1,3-dien-1-ylpropanoic acid
SMILESCC(=O)NC(C)C(=O)N[C@@H](CC1=CC=CCC1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-9(15-10(2)17)13(18)16-12(14(19)20)8-11-6-4-3-5-7-11/h3-4,6,9,12H,5,7-8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t9?,12-/m0/s1
InChIKeyIYILAFCUFRHCGK-ACGXKRRESA-N
XLogP0.75
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-acetamidopropanoylamino)-3-cyclohexa-1,3-dien-1-ylpropanoic acid?
The IUPAC name of (2S)-2-(2-acetamidopropanoylamino)-3-cyclohexa-1,3-dien-1-ylpropanoic acid (CID 70822928) is (2S)-2-(2-acetamidopropanoylamino)-3-cyclohexa-1,3-dien-1-ylpropanoic acid.
What is the SMILES notation for (2S)-2-(2-acetamidopropanoylamino)-3-cyclohexa-1,3-dien-1-ylpropanoic acid?
The canonical SMILES for (2S)-2-(2-acetamidopropanoylamino)-3-cyclohexa-1,3-dien-1-ylpropanoic acid is CC(=O)NC(C)C(=O)N[C@@H](CC1=CC=CCC1)C(=O)O.
What is the InChIKey of (2S)-2-(2-acetamidopropanoylamino)-3-cyclohexa-1,3-dien-1-ylpropanoic acid?
The InChIKey is IYILAFCUFRHCGK-ACGXKRRESA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(15-10(2)17)13(18)16-12(14(19)20)8-11-6-4-3-5-7-11/h3-4,6,9,12H,5,7-8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t9?,12-/m0/s1.
What are the key properties of (2S)-2-(2-acetamidopropanoylamino)-3-cyclohexa-1,3-dien-1-ylpropanoic acid?
(2S)-2-(2-acetamidopropanoylamino)-3-cyclohexa-1,3-dien-1-ylpropanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-acetamidopropanoylamino)-3-cyclohexa-1,3-dien-1-ylpropanoic acid is sourced from PubChem (CID 70822928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).