(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoic acid

C18H21NO3 — CID 67243038

IUPAC(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoic acid
SMILESCCc1cc(OC)ccc1-c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C18H21NO3/c1-3-13-11-15(22-2)8-9-16(13)14-6-4-12(5-7-14)10-17(19)18(20)21/h4-9,11,17H,3,10,19H2,1-2H3,(H,20,21)/t17-/m0/s1
InChIKeyWLVXKTIBRNXBIF-KRWDZBQOSA-N
MW299.37 g/mol
LogP2.88
Rot. Bonds6

About (2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoic acid

(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoic acid (PubChem CID 67243038) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoic acid
PubChem CID67243038
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoic acid
SMILESCCc1cc(OC)ccc1-c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C18H21NO3/c1-3-13-11-15(22-2)8-9-16(13)14-6-4-12(5-7-14)10-17(19)18(20)21/h4-9,11,17H,3,10,19H2,1-2H3,(H,20,21)/t17-/m0/s1
InChIKeyWLVXKTIBRNXBIF-KRWDZBQOSA-N
XLogP2.88
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoic acid (CID 67243038) is (2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoic acid is CCc1cc(OC)ccc1-c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoic acid?
The InChIKey is WLVXKTIBRNXBIF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21NO3/c1-3-13-11-15(22-2)8-9-16(13)14-6-4-12(5-7-14)10-17(19)18(20)21/h4-9,11,17H,3,10,19H2,1-2H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 67243038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).