(2S)-2-acetamido-3-[4-(2-phenylethoxy)phenyl]propanoic acid

C19H21NO4 — CID 71460170

IUPAC(2S)-2-acetamido-3-[4-(2-phenylethoxy)phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(OCCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C19H21NO4/c1-14(21)20-18(19(22)23)13-16-7-9-17(10-8-16)24-12-11-15-5-3-2-4-6-15/h2-10,18H,11-13H2,1H3,(H,20,21)(H,22,23)/t18-/m0/s1
InChIKeyKNBGWMZYQFXBFN-SFHVURJKSA-N
MW327.38 g/mol
LogP2.44
Rot. Bonds8

About (2S)-2-acetamido-3-[4-(2-phenylethoxy)phenyl]propanoic acid

(2S)-2-acetamido-3-[4-(2-phenylethoxy)phenyl]propanoic acid (PubChem CID 71460170) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[4-(2-phenylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[4-(2-phenylethoxy)phenyl]propanoic acid
PubChem CID71460170
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(2S)-2-acetamido-3-[4-(2-phenylethoxy)phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(OCCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C19H21NO4/c1-14(21)20-18(19(22)23)13-16-7-9-17(10-8-16)24-12-11-15-5-3-2-4-6-15/h2-10,18H,11-13H2,1H3,(H,20,21)(H,22,23)/t18-/m0/s1
InChIKeyKNBGWMZYQFXBFN-SFHVURJKSA-N
XLogP2.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[4-(2-phenylethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[4-(2-phenylethoxy)phenyl]propanoic acid (CID 71460170) is (2S)-2-acetamido-3-[4-(2-phenylethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[4-(2-phenylethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[4-(2-phenylethoxy)phenyl]propanoic acid is CC(=O)N[C@@H](Cc1ccc(OCCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[4-(2-phenylethoxy)phenyl]propanoic acid?
The InChIKey is KNBGWMZYQFXBFN-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21NO4/c1-14(21)20-18(19(22)23)13-16-7-9-17(10-8-16)24-12-11-15-5-3-2-4-6-15/h2-10,18H,11-13H2,1H3,(H,20,21)(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[4-(2-phenylethoxy)phenyl]propanoic acid?
(2S)-2-acetamido-3-[4-(2-phenylethoxy)phenyl]propanoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[4-(2-phenylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 71460170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).