(2S)-3,3-dimethyl-N-[(2R)-1-[4-(2-methylpropoxy)phenyl]propan-2-yl]-2-(naphthalen-1-ylmethoxy)butanamide

C30H39NO3 — CID 142041264

IUPAC(2S)-3,3-dimethyl-N-[(2R)-1-[4-(2-methylpropoxy)phenyl]propan-2-yl]-2-(naphthalen-1-ylmethoxy)butanamide
SMILESCC(C)COc1ccc(C[C@@H](C)NC(=O)[C@@H](OCc2cccc3ccccc23)C(C)(C)C)cc1
InChIInChI=1S/C30H39NO3/c1-21(2)19-33-26-16-14-23(15-17-26)18-22(3)31-29(32)28(30(4,5)6)34-20-25-12-9-11-24-10-7-8-13-27(24)25/h7-17,21-22,28H,18-20H2,1-6H3,(H,31,32)/t22-,28-/m1/s1
InChIKeyZTISHHXHEYKGTO-SKCUWOTOSA-N
MW461.65 g/mol
LogP6.55
Rot. Bonds10

About (2S)-3,3-dimethyl-N-[(2R)-1-[4-(2-methylpropoxy)phenyl]propan-2-yl]-2-(naphthalen-1-ylmethoxy)butanamide

(2S)-3,3-dimethyl-N-[(2R)-1-[4-(2-methylpropoxy)phenyl]propan-2-yl]-2-(naphthalen-1-ylmethoxy)butanamide (PubChem CID 142041264) has the molecular formula C30H39NO3 and a molecular weight of 461.65 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-N-[(2R)-1-[4-(2-methylpropoxy)phenyl]propan-2-yl]-2-(naphthalen-1-ylmethoxy)butanamide.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-N-[(2R)-1-[4-(2-methylpropoxy)phenyl]propan-2-yl]-2-(naphthalen-1-ylmethoxy)butanamide
PubChem CID142041264
Molecular FormulaC30H39NO3
Molecular Weight461.65 g/mol
Exact Mass461.29
IUPAC Name(2S)-3,3-dimethyl-N-[(2R)-1-[4-(2-methylpropoxy)phenyl]propan-2-yl]-2-(naphthalen-1-ylmethoxy)butanamide
SMILESCC(C)COc1ccc(C[C@@H](C)NC(=O)[C@@H](OCc2cccc3ccccc23)C(C)(C)C)cc1
InChIInChI=1S/C30H39NO3/c1-21(2)19-33-26-16-14-23(15-17-26)18-22(3)31-29(32)28(30(4,5)6)34-20-25-12-9-11-24-10-7-8-13-27(24)25/h7-17,21-22,28H,18-20H2,1-6H3,(H,31,32)/t22-,28-/m1/s1
InChIKeyZTISHHXHEYKGTO-SKCUWOTOSA-N
XLogP6.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2S)-3,3-dimethyl-2-(naphthalen-2-ylmethoxy)butanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 70122962
3-[4-(2-methylpropoxy)phenyl]-2-naphthalen-1-ylpropanoic acid
CID 112720942
(2S)-2-[[(2S)-3,3-dimethyl-2-phenylmethoxybutanoyl]amino]-3-[4-(2,2-dimethylpropoxy)phenyl]propanoic acid
CID 70123282
4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
CID 4937739
(2S)-2-(naphthalen-1-ylmethoxy)propanoic acid
CID 104876043
naphthalen-1-yl 4-(2-methylpropoxy)benzoate
CID 23011607
N-[(2S)-1-(3,4-dihydroxyphenyl)propan-2-yl]-2-naphthalen-1-ylacetamide
CID 97352026
1-tert-butyl-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 110774962
1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane
CID 143580549
(2R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 26002941
tert-butyl N-[(2S)-1-[methyl(naphthalen-1-ylmethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 22876892
N-[4-(2-methylpropoxy)phenyl]-2-(naphthalen-1-ylamino)acetamide
CID 54809414

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-N-[(2R)-1-[4-(2-methylpropoxy)phenyl]propan-2-yl]-2-(naphthalen-1-ylmethoxy)butanamide?
The IUPAC name of (2S)-3,3-dimethyl-N-[(2R)-1-[4-(2-methylpropoxy)phenyl]propan-2-yl]-2-(naphthalen-1-ylmethoxy)butanamide (CID 142041264) is (2S)-3,3-dimethyl-N-[(2R)-1-[4-(2-methylpropoxy)phenyl]propan-2-yl]-2-(naphthalen-1-ylmethoxy)butanamide.
What is the SMILES notation for (2S)-3,3-dimethyl-N-[(2R)-1-[4-(2-methylpropoxy)phenyl]propan-2-yl]-2-(naphthalen-1-ylmethoxy)butanamide?
The canonical SMILES for (2S)-3,3-dimethyl-N-[(2R)-1-[4-(2-methylpropoxy)phenyl]propan-2-yl]-2-(naphthalen-1-ylmethoxy)butanamide is CC(C)COc1ccc(C[C@@H](C)NC(=O)[C@@H](OCc2cccc3ccccc23)C(C)(C)C)cc1.
What is the InChIKey of (2S)-3,3-dimethyl-N-[(2R)-1-[4-(2-methylpropoxy)phenyl]propan-2-yl]-2-(naphthalen-1-ylmethoxy)butanamide?
The InChIKey is ZTISHHXHEYKGTO-SKCUWOTOSA-N. The full InChI is InChI=1S/C30H39NO3/c1-21(2)19-33-26-16-14-23(15-17-26)18-22(3)31-29(32)28(30(4,5)6)34-20-25-12-9-11-24-10-7-8-13-27(24)25/h7-17,21-22,28H,18-20H2,1-6H3,(H,31,32)/t22-,28-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-N-[(2R)-1-[4-(2-methylpropoxy)phenyl]propan-2-yl]-2-(naphthalen-1-ylmethoxy)butanamide?
(2S)-3,3-dimethyl-N-[(2R)-1-[4-(2-methylpropoxy)phenyl]propan-2-yl]-2-(naphthalen-1-ylmethoxy)butanamide has a molecular weight of 461.65 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-N-[(2R)-1-[4-(2-methylpropoxy)phenyl]propan-2-yl]-2-(naphthalen-1-ylmethoxy)butanamide is sourced from PubChem (CID 142041264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).