(2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid

C32H36N2O5 — CID 134349100

IUPAC(2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid
SMILESO=C(CC1CCN(C(=O)CCc2ccccc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C32H36N2O5/c35-30(22-26-17-19-34(20-18-26)31(36)16-13-24-7-3-1-4-8-24)33-29(32(37)38)21-25-11-14-28(15-12-25)39-23-27-9-5-2-6-10-27/h1-12,14-15,26,29H,13,16-23H2,(H,33,35)(H,37,38)/t29-/m0/s1
InChIKeyDQOARLAMFQDQNF-LJAQVGFWSA-N
MW528.65 g/mol
LogP4.64
Rot. Bonds12

About (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid

(2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid (PubChem CID 134349100) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid
PubChem CID134349100
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Name(2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid
SMILESO=C(CC1CCN(C(=O)CCc2ccccc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C32H36N2O5/c35-30(22-26-17-19-34(20-18-26)31(36)16-13-24-7-3-1-4-8-24)33-29(32(37)38)21-25-11-14-28(15-12-25)39-23-27-9-5-2-6-10-27/h1-12,14-15,26,29H,13,16-23H2,(H,33,35)(H,37,38)/t29-/m0/s1
InChIKeyDQOARLAMFQDQNF-LJAQVGFWSA-N
XLogP4.64
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetyl]amino]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)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid (CID 134349100) is (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid is O=C(CC1CCN(C(=O)CCc2ccccc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid?
The InChIKey is DQOARLAMFQDQNF-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H36N2O5/c35-30(22-26-17-19-34(20-18-26)31(36)16-13-24-7-3-1-4-8-24)33-29(32(37)38)21-25-11-14-28(15-12-25)39-23-27-9-5-2-6-10-27/h1-12,14-15,26,29H,13,16-23H2,(H,33,35)(H,37,38)/t29-/m0/s1.
What are the key properties of (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid?
(2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid has a molecular weight of 528.65 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 134349100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).