(2S)-2-amino-3-cyclohexa-1,3-dien-1-yl-3-phenylpropanoic acid

C15H17NO2 — CID 71096762

IUPAC(2S)-2-amino-3-cyclohexa-1,3-dien-1-yl-3-phenylpropanoic acid
SMILESN[C@H](C(=O)O)C(C1=CC=CCC1)c1ccccc1
InChIInChI=1S/C15H17NO2/c16-14(15(17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-5,7-9,13-14H,6,10,16H2,(H,17,18)/t13?,14-/m0/s1
InChIKeyIFIPZMFNRDNXPR-KZUDCZAMSA-N
MW243.31 g/mol
LogP2.46
Rot. Bonds4

About (2S)-2-amino-3-cyclohexa-1,3-dien-1-yl-3-phenylpropanoic acid

(2S)-2-amino-3-cyclohexa-1,3-dien-1-yl-3-phenylpropanoic acid (PubChem CID 71096762) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (2S)-2-amino-3-cyclohexa-1,3-dien-1-yl-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-cyclohexa-1,3-dien-1-yl-3-phenylpropanoic acid
PubChem CID71096762
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(2S)-2-amino-3-cyclohexa-1,3-dien-1-yl-3-phenylpropanoic acid
SMILESN[C@H](C(=O)O)C(C1=CC=CCC1)c1ccccc1
InChIInChI=1S/C15H17NO2/c16-14(15(17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-5,7-9,13-14H,6,10,16H2,(H,17,18)/t13?,14-/m0/s1
InChIKeyIFIPZMFNRDNXPR-KZUDCZAMSA-N
XLogP2.46
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3,3-diphenylpropanoic acid;carbamic acid
CID 175734272
1-cyclohexa-1,3-dien-1-ylethylbenzene;osmium
CID 145295082
(2R,3R)-2-amino-3-fluoro-3-phenylpropanoic acid
CID 23234194
[4-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]piperazin-1-yl]-pyridazin-4-ylmethanone
CID 174337384
2-amino-3-hydroxy-3-phenylpropanoic acid
CID 66621998
(S)-cyclopenta-1,3-dien-1-yl(phenyl)methanamine
CID 12637323
cyclohexa-1,3-dien-1-yl(phenyl)silane
CID 154538324
(2S)-2-amino-3-iodo-3-phenylpropanoic acid
CID 69344520
2-amino-3-chloro-3-phenylpropanoic acid
CID 5001395
2-cyclohexa-1,3-dien-1-yl-2-phenylsulfanylethanol
CID 144623756
2-amino-3-nitro-3-phenylpropanoic acid
CID 10954802
(2E)-3-cyclohexa-1,3-dien-1-yl-1-phenylpenta-2,4-dien-1-amine
CID 142504385

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-cyclohexa-1,3-dien-1-yl-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-cyclohexa-1,3-dien-1-yl-3-phenylpropanoic acid (CID 71096762) is (2S)-2-amino-3-cyclohexa-1,3-dien-1-yl-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-cyclohexa-1,3-dien-1-yl-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-cyclohexa-1,3-dien-1-yl-3-phenylpropanoic acid is N[C@H](C(=O)O)C(C1=CC=CCC1)c1ccccc1.
What is the InChIKey of (2S)-2-amino-3-cyclohexa-1,3-dien-1-yl-3-phenylpropanoic acid?
The InChIKey is IFIPZMFNRDNXPR-KZUDCZAMSA-N. The full InChI is InChI=1S/C15H17NO2/c16-14(15(17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-5,7-9,13-14H,6,10,16H2,(H,17,18)/t13?,14-/m0/s1.
What are the key properties of (2S)-2-amino-3-cyclohexa-1,3-dien-1-yl-3-phenylpropanoic acid?
(2S)-2-amino-3-cyclohexa-1,3-dien-1-yl-3-phenylpropanoic acid has a molecular weight of 243.31 g/mol, XLogP of 2.46, 4 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-1,3-dien-1-yl-3-phenylpropanoic acid is sourced from PubChem (CID 71096762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).