(2R)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxyphenyl]methyl]butanoic acid

C31H39NO4 — CID 102478777

IUPAC(2R)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxyphenyl]methyl]butanoic acid
SMILESCCOc1ccc(C[C@@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C31H39NO4/c1-3-24(30(34)35)14-20-5-10-28(36-4-2)26(15-20)19-32-29(33)25-6-8-27(9-7-25)31-16-21-11-22(17-31)13-23(12-21)18-31/h5-10,15,21-24H,3-4,11-14,16-19H2,1-2H3,(H,32,33)(H,34,35)/t21?,22?,23?,24-,31?/m1/s1
InChIKeyCGKNAWYMNWZFFL-LDJDCKKRSA-N
MW489.66 g/mol
LogP6.14
Rot. Bonds10

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

(2R)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxyphenyl]methyl]butanoic acid (PubChem CID 102478777) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is (2R)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxyphenyl]methyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxyphenyl]methyl]butanoic acid
PubChem CID102478777
Molecular FormulaC31H39NO4
Molecular Weight489.66 g/mol
Exact Mass489.29
IUPAC Name(2R)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxyphenyl]methyl]butanoic acid
SMILESCCOc1ccc(C[C@@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C31H39NO4/c1-3-24(30(34)35)14-20-5-10-28(36-4-2)26(15-20)19-32-29(33)25-6-8-27(9-7-25)31-16-21-11-22(17-31)13-23(12-21)18-31/h5-10,15,21-24H,3-4,11-14,16-19H2,1-2H3,(H,32,33)(H,34,35)/t21?,22?,23?,24-,31?/m1/s1
InChIKeyCGKNAWYMNWZFFL-LDJDCKKRSA-N
XLogP6.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxyphenyl]methyl]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-butoxyphenyl]methyl]butanoic acid
CID 46935844
2-[[4-methoxy-3-[[(5-methylpyrazine-2-carbonyl)amino]methyl]phenyl]methyl]butanoic acid
CID 22494357
2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]-4-phenylbutanoic acid
CID 56929406
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
2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 127042123
2-[[4-ethoxy-3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712327
4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 92654622
3,4-diethoxy-N-[(2-ethoxyphenyl)methyl]benzamide
CID 71822422
(5-acetyl-2-ethoxyphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
CID 3358991
4-(1-adamantyl)-N-[1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 46505966

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxyphenyl]methyl]butanoic acid?
The IUPAC name of (2R)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxyphenyl]methyl]butanoic acid (CID 102478777) is (2R)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxyphenyl]methyl]butanoic acid.
What is the SMILES notation for (2R)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxyphenyl]methyl]butanoic acid?
The canonical SMILES for (2R)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxyphenyl]methyl]butanoic acid is CCOc1ccc(C[C@@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (2R)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxyphenyl]methyl]butanoic acid?
The InChIKey is CGKNAWYMNWZFFL-LDJDCKKRSA-N. The full InChI is InChI=1S/C31H39NO4/c1-3-24(30(34)35)14-20-5-10-28(36-4-2)26(15-20)19-32-29(33)25-6-8-27(9-7-25)31-16-21-11-22(17-31)13-23(12-21)18-31/h5-10,15,21-24H,3-4,11-14,16-19H2,1-2H3,(H,32,33)(H,34,35)/t21?,22?,23?,24-,31?/m1/s1.
What are the key properties of (2R)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxyphenyl]methyl]butanoic acid?
(2R)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxyphenyl]methyl]butanoic acid has a molecular weight of 489.66 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxyphenyl]methyl]butanoic acid is sourced from PubChem (CID 102478777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).