2-[[[2-cyclobutyl-2-[4-(naphthalen-1-ylmethoxy)phenyl]acetyl]amino]methyl]-3-methylbutanoic acid

C29H33NO4 — CID 171653736

IUPAC2-[[[2-cyclobutyl-2-[4-(naphthalen-1-ylmethoxy)phenyl]acetyl]amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)C(c1ccc(OCc2cccc3ccccc23)cc1)C1CCC1)C(=O)O
InChIInChI=1S/C29H33NO4/c1-19(2)26(29(32)33)17-30-28(31)27(21-9-6-10-21)22-13-15-24(16-14-22)34-18-23-11-5-8-20-7-3-4-12-25(20)23/h3-5,7-8,11-16,19,21,26-27H,6,9-10,17-18H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyUGSPLBLRJCTAAK-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.78
Rot. Bonds10

About 2-[[[2-cyclobutyl-2-[4-(naphthalen-1-ylmethoxy)phenyl]acetyl]amino]methyl]-3-methylbutanoic acid

2-[[[2-cyclobutyl-2-[4-(naphthalen-1-ylmethoxy)phenyl]acetyl]amino]methyl]-3-methylbutanoic acid (PubChem CID 171653736) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[[[2-cyclobutyl-2-[4-(naphthalen-1-ylmethoxy)phenyl]acetyl]amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[[2-cyclobutyl-2-[4-(naphthalen-1-ylmethoxy)phenyl]acetyl]amino]methyl]-3-methylbutanoic acid
PubChem CID171653736
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name2-[[[2-cyclobutyl-2-[4-(naphthalen-1-ylmethoxy)phenyl]acetyl]amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)C(c1ccc(OCc2cccc3ccccc23)cc1)C1CCC1)C(=O)O
InChIInChI=1S/C29H33NO4/c1-19(2)26(29(32)33)17-30-28(31)27(21-9-6-10-21)22-13-15-24(16-14-22)34-18-23-11-5-8-20-7-3-4-12-25(20)23/h3-5,7-8,11-16,19,21,26-27H,6,9-10,17-18H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyUGSPLBLRJCTAAK-UHFFFAOYSA-N
XLogP5.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[[2-cyclobutyl-2-[4-(naphthalen-1-ylmethoxy)phenyl]acetyl]amino]methyl]-3-methylbutanoic acid with MolForge

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Related Compounds

CID 67883357
CID 67883357
(1S)-1-[4-(naphthalen-1-ylmethoxy)phenyl]ethanamine
CID 78933581
1-(phenoxymethyl)naphthalene
CID 588110
4-(naphthalen-1-ylmethoxy)-N-phenylaniline
CID 145256438
(2S)-2-(naphthalen-1-ylmethoxy)propanoic acid
CID 104876043
(2R)-2-cyclopropyl-N-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-phenylacetamide
CID 97251720
N-hydroxy-2-[3-[4-(naphthalen-1-ylmethoxy)phenyl]-2-oxo-1,3-diazinan-1-yl]propanamide
CID 44574495
tert-butyl (3R)-3-[(1R)-1-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-1-carboxylate
CID 97316230
4-(naphthalen-1-ylmethoxy)benzohydrazide
CID 91683225
2-[[(2-methoxy-2-phenylacetyl)amino]methyl]-3-methylbutanoic acid
CID 65219999
2-[[[(2R)-2-amino-2-phenylacetyl]amino]methyl]-3-methylbutanoic acid
CID 65224075
N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 17471908

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-cyclobutyl-2-[4-(naphthalen-1-ylmethoxy)phenyl]acetyl]amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[[2-cyclobutyl-2-[4-(naphthalen-1-ylmethoxy)phenyl]acetyl]amino]methyl]-3-methylbutanoic acid (CID 171653736) is 2-[[[2-cyclobutyl-2-[4-(naphthalen-1-ylmethoxy)phenyl]acetyl]amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[[2-cyclobutyl-2-[4-(naphthalen-1-ylmethoxy)phenyl]acetyl]amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[[2-cyclobutyl-2-[4-(naphthalen-1-ylmethoxy)phenyl]acetyl]amino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)C(c1ccc(OCc2cccc3ccccc23)cc1)C1CCC1)C(=O)O.
What is the InChIKey of 2-[[[2-cyclobutyl-2-[4-(naphthalen-1-ylmethoxy)phenyl]acetyl]amino]methyl]-3-methylbutanoic acid?
The InChIKey is UGSPLBLRJCTAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-19(2)26(29(32)33)17-30-28(31)27(21-9-6-10-21)22-13-15-24(16-14-22)34-18-23-11-5-8-20-7-3-4-12-25(20)23/h3-5,7-8,11-16,19,21,26-27H,6,9-10,17-18H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-[[[2-cyclobutyl-2-[4-(naphthalen-1-ylmethoxy)phenyl]acetyl]amino]methyl]-3-methylbutanoic acid?
2-[[[2-cyclobutyl-2-[4-(naphthalen-1-ylmethoxy)phenyl]acetyl]amino]methyl]-3-methylbutanoic acid has a molecular weight of 459.59 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-cyclobutyl-2-[4-(naphthalen-1-ylmethoxy)phenyl]acetyl]amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 171653736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).