(2S)-2-acetamido-3-[4-(anthracen-9-ylmethoxy)phenyl]propanoic acid

C26H23NO4 — CID 16655550

IUPAC(2S)-2-acetamido-3-[4-(anthracen-9-ylmethoxy)phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(OCc2c3ccccc3cc3ccccc23)cc1)C(=O)O
InChIInChI=1S/C26H23NO4/c1-17(28)27-25(26(29)30)14-18-10-12-21(13-11-18)31-16-24-22-8-4-2-6-19(22)15-20-7-3-5-9-23(20)24/h2-13,15,25H,14,16H2,1H3,(H,27,28)(H,29,30)/t25-/m0/s1
InChIKeyAEKAVWAWJCQQEP-VWLOTQADSA-N
MW413.47 g/mol
LogP4.70
Rot. Bonds7

About (2S)-2-acetamido-3-[4-(anthracen-9-ylmethoxy)phenyl]propanoic acid

(2S)-2-acetamido-3-[4-(anthracen-9-ylmethoxy)phenyl]propanoic acid (PubChem CID 16655550) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[4-(anthracen-9-ylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[4-(anthracen-9-ylmethoxy)phenyl]propanoic acid
PubChem CID16655550
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name(2S)-2-acetamido-3-[4-(anthracen-9-ylmethoxy)phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(OCc2c3ccccc3cc3ccccc23)cc1)C(=O)O
InChIInChI=1S/C26H23NO4/c1-17(28)27-25(26(29)30)14-18-10-12-21(13-11-18)31-16-24-22-8-4-2-6-19(22)15-20-7-3-5-9-23(20)24/h2-13,15,25H,14,16H2,1H3,(H,27,28)(H,29,30)/t25-/m0/s1
InChIKeyAEKAVWAWJCQQEP-VWLOTQADSA-N
XLogP4.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[4-(anthracen-9-ylmethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[4-(anthracen-9-ylmethoxy)phenyl]propanoic acid (CID 16655550) is (2S)-2-acetamido-3-[4-(anthracen-9-ylmethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[4-(anthracen-9-ylmethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[4-(anthracen-9-ylmethoxy)phenyl]propanoic acid is CC(=O)N[C@@H](Cc1ccc(OCc2c3ccccc3cc3ccccc23)cc1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[4-(anthracen-9-ylmethoxy)phenyl]propanoic acid?
The InChIKey is AEKAVWAWJCQQEP-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23NO4/c1-17(28)27-25(26(29)30)14-18-10-12-21(13-11-18)31-16-24-22-8-4-2-6-19(22)15-20-7-3-5-9-23(20)24/h2-13,15,25H,14,16H2,1H3,(H,27,28)(H,29,30)/t25-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[4-(anthracen-9-ylmethoxy)phenyl]propanoic acid?
(2S)-2-acetamido-3-[4-(anthracen-9-ylmethoxy)phenyl]propanoic acid has a molecular weight of 413.47 g/mol, XLogP of 4.70, 7 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-(anthracen-9-ylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 16655550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).