(2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid

C37H43NO4 — CID 50994601

IUPAC(2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
SMILESCCCOc1ccc(C[C@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C37H43NO4/c1-2-14-42-34-13-8-26(19-31(36(40)41)18-25-6-4-3-5-7-25)20-32(34)24-38-35(39)30-9-11-33(12-10-30)37-21-27-15-28(22-37)17-29(16-27)23-37/h3-13,20,27-29,31H,2,14-19,21-24H2,1H3,(H,38,39)(H,40,41)/t27?,28?,29?,31-,37?/m0/s1
InChIKeyXYMQLACGAYNBRX-KHXABJNDSA-N
MW565.75 g/mol
LogP7.36
Rot. Bonds12

About (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid

(2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid (PubChem CID 50994601) has the molecular formula C37H43NO4 and a molecular weight of 565.75 g/mol. Its IUPAC name is (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
PubChem CID50994601
Molecular FormulaC37H43NO4
Molecular Weight565.75 g/mol
Exact Mass565.32
IUPAC Name(2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
SMILESCCCOc1ccc(C[C@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C37H43NO4/c1-2-14-42-34-13-8-26(19-31(36(40)41)18-25-6-4-3-5-7-25)20-32(34)24-38-35(39)30-9-11-33(12-10-30)37-21-27-15-28(22-37)17-29(16-27)23-37/h3-13,20,27-29,31H,2,14-19,21-24H2,1H3,(H,38,39)(H,40,41)/t27?,28?,29?,31-,37?/m0/s1
InChIKeyXYMQLACGAYNBRX-KHXABJNDSA-N
XLogP7.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.75
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid (CID 50994601) is (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid is CCCOc1ccc(C[C@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
The InChIKey is XYMQLACGAYNBRX-KHXABJNDSA-N. The full InChI is InChI=1S/C37H43NO4/c1-2-14-42-34-13-8-26(19-31(36(40)41)18-25-6-4-3-5-7-25)20-32(34)24-38-35(39)30-9-11-33(12-10-30)37-21-27-15-28(22-37)17-29(16-27)23-37/h3-13,20,27-29,31H,2,14-19,21-24H2,1H3,(H,38,39)(H,40,41)/t27?,28?,29?,31-,37?/m0/s1.
What are the key properties of (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
(2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid has a molecular weight of 565.75 g/mol, XLogP of 7.36, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid is sourced from PubChem (CID 50994601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).