(2S)-2-amino-3-cyclohexa-2,4-dien-1-ylpropanoic acid

C9H13NO2 — CID 22797971

IUPAC(2S)-2-amino-3-cyclohexa-2,4-dien-1-ylpropanoic acid
SMILESN[C@@H](CC1C=CC=CC1)C(=O)O
InChIInChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-4,7-8H,5-6,10H2,(H,11,12)/t7?,8-/m0/s1
InChIKeyNERHMBQVWZSJPY-MQWKRIRWSA-N
MW167.21 g/mol
LogP0.92
Rot. Bonds3

About (2S)-2-amino-3-cyclohexa-2,4-dien-1-ylpropanoic acid

(2S)-2-amino-3-cyclohexa-2,4-dien-1-ylpropanoic acid (PubChem CID 22797971) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (2S)-2-amino-3-cyclohexa-2,4-dien-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-cyclohexa-2,4-dien-1-ylpropanoic acid
PubChem CID22797971
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(2S)-2-amino-3-cyclohexa-2,4-dien-1-ylpropanoic acid
SMILESN[C@@H](CC1C=CC=CC1)C(=O)O
InChIInChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-4,7-8H,5-6,10H2,(H,11,12)/t7?,8-/m0/s1
InChIKeyNERHMBQVWZSJPY-MQWKRIRWSA-N
XLogP0.92
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-cyclohexa-2,4-dien-1-ylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-cyclohexa-2,4-dien-1-ylpropanoic acid (CID 22797971) is (2S)-2-amino-3-cyclohexa-2,4-dien-1-ylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-cyclohexa-2,4-dien-1-ylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-cyclohexa-2,4-dien-1-ylpropanoic acid is N[C@@H](CC1C=CC=CC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-cyclohexa-2,4-dien-1-ylpropanoic acid?
The InChIKey is NERHMBQVWZSJPY-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-4,7-8H,5-6,10H2,(H,11,12)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-amino-3-cyclohexa-2,4-dien-1-ylpropanoic acid?
(2S)-2-amino-3-cyclohexa-2,4-dien-1-ylpropanoic acid has a molecular weight of 167.21 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-cyclohexa-2,4-dien-1-ylpropanoic acid is sourced from PubChem (CID 22797971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).