(2S)-2-(2-acetylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

C29H28N2O5 — CID 44591474

IUPAC(2S)-2-(2-acetylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C29H28N2O5/c1-19(32)24-10-6-7-11-26(24)30-27(29(33)34)18-21-12-14-23(15-13-21)35-17-16-25-20(2)36-28(31-25)22-8-4-3-5-9-22/h3-15,27,30H,16-18H2,1-2H3,(H,33,34)/t27-/m0/s1
InChIKeyJTBVPIHWMWILJU-MHZLTWQESA-N
MW484.55 g/mol
LogP5.58
Rot. Bonds11

About (2S)-2-(2-acetylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

(2S)-2-(2-acetylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 44591474) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is (2S)-2-(2-acetylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-acetylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
PubChem CID44591474
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name(2S)-2-(2-acetylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C29H28N2O5/c1-19(32)24-10-6-7-11-26(24)30-27(29(33)34)18-21-12-14-23(15-13-21)35-17-16-25-20(2)36-28(31-25)22-8-4-3-5-9-22/h3-15,27,30H,16-18H2,1-2H3,(H,33,34)/t27-/m0/s1
InChIKeyJTBVPIHWMWILJU-MHZLTWQESA-N
XLogP5.58
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(2-acetylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-acetylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-acetylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (CID 44591474) is (2S)-2-(2-acetylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-acetylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-acetylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is CC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-acetylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is JTBVPIHWMWILJU-MHZLTWQESA-N. The full InChI is InChI=1S/C29H28N2O5/c1-19(32)24-10-6-7-11-26(24)30-27(29(33)34)18-21-12-14-23(15-13-21)35-17-16-25-20(2)36-28(31-25)22-8-4-3-5-9-22/h3-15,27,30H,16-18H2,1-2H3,(H,33,34)/t27-/m0/s1.
What are the key properties of (2S)-2-(2-acetylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?
(2S)-2-(2-acetylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 484.55 g/mol, XLogP of 5.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-acetylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 44591474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).