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

C33H43NO4 — CID 46935844

IUPAC(2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-butoxyphenyl]methyl]butanoic acid
SMILESCCCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C33H43NO4/c1-3-5-12-38-30-11-6-22(16-26(4-2)32(36)37)17-28(30)21-34-31(35)27-7-9-29(10-8-27)33-18-23-13-24(19-33)15-25(14-23)20-33/h6-11,17,23-26H,3-5,12-16,18-21H2,1-2H3,(H,34,35)(H,36,37)/t23?,24?,25?,26-,33?/m0/s1
InChIKeyDEFUFGZNKMSDHW-XIJSUJFLSA-N
MW517.71 g/mol
LogP6.92
Rot. Bonds12

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

(2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-butoxyphenyl]methyl]butanoic acid (PubChem CID 46935844) has the molecular formula C33H43NO4 and a molecular weight of 517.71 g/mol. Its IUPAC name is (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-butoxyphenyl]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-butoxyphenyl]methyl]butanoic acid
PubChem CID46935844
Molecular FormulaC33H43NO4
Molecular Weight517.71 g/mol
Exact Mass517.32
IUPAC Name(2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-butoxyphenyl]methyl]butanoic acid
SMILESCCCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C33H43NO4/c1-3-5-12-38-30-11-6-22(16-26(4-2)32(36)37)17-28(30)21-34-31(35)27-7-9-29(10-8-27)33-18-23-13-24(19-33)15-25(14-23)20-33/h6-11,17,23-26H,3-5,12-16,18-21H2,1-2H3,(H,34,35)(H,36,37)/t23?,24?,25?,26-,33?/m0/s1
InChIKeyDEFUFGZNKMSDHW-XIJSUJFLSA-N
XLogP6.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxyphenyl]methyl]butanoic acid
CID 102478777
2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]-4-phenylbutanoic acid
CID 56929406
2-[[4-methoxy-3-[[(5-methylpyrazine-2-carbonyl)amino]methyl]phenyl]methyl]butanoic acid
CID 22494357
N-(1-adamantyl)-3,4-dipentoxybenzamide
CID 44759498
2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid
CID 6620649
2-[[4-methoxy-3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid
CID 11760451
2-[[4-ethoxy-3-[[(4-propoxybenzoyl)amino]methyl]phenyl]methyl]-1,3-dioxolane-2-carboxylic acid
CID 59712370
4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 92654622
2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 127042123
N-[[4-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide
CID 46586709
4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-fluorobenzoic acid
CID 73356704
3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777274

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-butoxyphenyl]methyl]butanoic acid?
The IUPAC name of (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-butoxyphenyl]methyl]butanoic acid (CID 46935844) is (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-butoxyphenyl]methyl]butanoic acid.
What is the SMILES notation for (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-butoxyphenyl]methyl]butanoic acid?
The canonical SMILES for (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-butoxyphenyl]methyl]butanoic acid is CCCCOc1ccc(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-butoxyphenyl]methyl]butanoic acid?
The InChIKey is DEFUFGZNKMSDHW-XIJSUJFLSA-N. The full InChI is InChI=1S/C33H43NO4/c1-3-5-12-38-30-11-6-22(16-26(4-2)32(36)37)17-28(30)21-34-31(35)27-7-9-29(10-8-27)33-18-23-13-24(19-33)15-25(14-23)20-33/h6-11,17,23-26H,3-5,12-16,18-21H2,1-2H3,(H,34,35)(H,36,37)/t23?,24?,25?,26-,33?/m0/s1.
What are the key properties of (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-butoxyphenyl]methyl]butanoic acid?
(2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-butoxyphenyl]methyl]butanoic acid has a molecular weight of 517.71 g/mol, XLogP of 6.92, 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-butoxyphenyl]methyl]butanoic acid is sourced from PubChem (CID 46935844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).