(2S)-2-[[5-[[4-(3-acetamidophenyl)phenyl]methyl]-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid

C28H25N3O5 — CID 16664733

IUPAC(2S)-2-[[5-[[4-(3-acetamidophenyl)phenyl]methyl]-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C28H25N3O5/c1-18(32)30-23-9-5-8-22(16-23)21-12-10-20(11-13-21)15-25-26(29-17-36-25)27(33)31-24(28(34)35)14-19-6-3-2-4-7-19/h2-13,16-17,24H,14-15H2,1H3,(H,30,32)(H,31,33)(H,34,35)/t24-/m0/s1
InChIKeyYONIHIOBDIZSOE-DEOSSOPVSA-N
MW483.52 g/mol
LogP4.32
Rot. Bonds9

About (2S)-2-[[5-[[4-(3-acetamidophenyl)phenyl]methyl]-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[5-[[4-(3-acetamidophenyl)phenyl]methyl]-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 16664733) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is (2S)-2-[[5-[[4-(3-acetamidophenyl)phenyl]methyl]-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[[4-(3-acetamidophenyl)phenyl]methyl]-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID16664733
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name(2S)-2-[[5-[[4-(3-acetamidophenyl)phenyl]methyl]-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C28H25N3O5/c1-18(32)30-23-9-5-8-22(16-23)21-12-10-20(11-13-21)15-25-26(29-17-36-25)27(33)31-24(28(34)35)14-19-6-3-2-4-7-19/h2-13,16-17,24H,14-15H2,1H3,(H,30,32)(H,31,33)(H,34,35)/t24-/m0/s1
InChIKeyYONIHIOBDIZSOE-DEOSSOPVSA-N
XLogP4.32
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[4-(3-acetamidophenyl)phenyl]methyl]-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[5-[[4-(3-acetamidophenyl)phenyl]methyl]-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid (CID 16664733) is (2S)-2-[[5-[[4-(3-acetamidophenyl)phenyl]methyl]-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[5-[[4-(3-acetamidophenyl)phenyl]methyl]-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[5-[[4-(3-acetamidophenyl)phenyl]methyl]-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid is CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-2-[[5-[[4-(3-acetamidophenyl)phenyl]methyl]-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is YONIHIOBDIZSOE-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-18(32)30-23-9-5-8-22(16-23)21-12-10-20(11-13-21)15-25-26(29-17-36-25)27(33)31-24(28(34)35)14-19-6-3-2-4-7-19/h2-13,16-17,24H,14-15H2,1H3,(H,30,32)(H,31,33)(H,34,35)/t24-/m0/s1.
What are the key properties of (2S)-2-[[5-[[4-(3-acetamidophenyl)phenyl]methyl]-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[5-[[4-(3-acetamidophenyl)phenyl]methyl]-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 483.52 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[[4-(3-acetamidophenyl)phenyl]methyl]-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 16664733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).