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

C32H41NO4 — CID 25243830

IUPAC(2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]butanoic acid
SMILESCCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C32H41NO4/c1-3-11-37-29-10-5-21(15-25(4-2)31(35)36)16-27(29)20-33-30(34)26-6-8-28(9-7-26)32-17-22-12-23(18-32)14-24(13-22)19-32/h5-10,16,22-25H,3-4,11-15,17-20H2,1-2H3,(H,33,34)(H,35,36)/t22?,23?,24?,25-,32?/m0/s1
InChIKeyGUFHDBFHNDUDJA-GXJYFLSQSA-N
MW503.68 g/mol
LogP6.53
Rot. Bonds11

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

(2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]butanoic acid (PubChem CID 25243830) has the molecular formula C32H41NO4 and a molecular weight of 503.68 g/mol. Its IUPAC name is (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]butanoic acid
PubChem CID25243830
Molecular FormulaC32H41NO4
Molecular Weight503.68 g/mol
Exact Mass503.30
IUPAC Name(2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]butanoic acid
SMILESCCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C32H41NO4/c1-3-11-37-29-10-5-21(15-25(4-2)31(35)36)16-27(29)20-33-30(34)26-6-8-28(9-7-26)32-17-22-12-23(18-32)14-24(13-22)19-32/h5-10,16,22-25H,3-4,11-15,17-20H2,1-2H3,(H,33,34)(H,35,36)/t22?,23?,24?,25-,32?/m0/s1
InChIKeyGUFHDBFHNDUDJA-GXJYFLSQSA-N
XLogP6.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 56.53
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]butanoic acid?
The IUPAC name of (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]butanoic acid (CID 25243830) is (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]butanoic acid.
What is the SMILES notation for (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]butanoic acid?
The canonical SMILES for (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]butanoic acid is CCCOc1ccc(C[C@H](CC)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]butanoic acid?
The InChIKey is GUFHDBFHNDUDJA-GXJYFLSQSA-N. The full InChI is InChI=1S/C32H41NO4/c1-3-11-37-29-10-5-21(15-25(4-2)31(35)36)16-27(29)20-33-30(34)26-6-8-28(9-7-26)32-17-22-12-23(18-32)14-24(13-22)19-32/h5-10,16,22-25H,3-4,11-15,17-20H2,1-2H3,(H,33,34)(H,35,36)/t22?,23?,24?,25-,32?/m0/s1.
What are the key properties of (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]butanoic acid?
(2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]butanoic acid has a molecular weight of 503.68 g/mol, XLogP of 6.53, 11 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]butanoic acid is sourced from PubChem (CID 25243830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).