(2S)-N-(4-tert-butylphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide

C27H32N2O2 — CID 7610874

IUPAC(2S)-N-(4-tert-butylphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
SMILESCC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H32N2O2/c1-18(2)25(26(31)28-22-15-13-21(14-16-22)27(3,4)5)29-24(30)17-20-11-8-10-19-9-6-7-12-23(19)20/h6-16,18,25H,17H2,1-5H3,(H,28,31)(H,29,30)/t25-/m0/s1
InChIKeyLETMJWWTISXJKP-VWLOTQADSA-N
MW416.57 g/mol
LogP5.46
Rot. Bonds6

About (2S)-N-(4-tert-butylphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide

(2S)-N-(4-tert-butylphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide (PubChem CID 7610874) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is (2S)-N-(4-tert-butylphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-(4-tert-butylphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
PubChem CID7610874
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name(2S)-N-(4-tert-butylphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
SMILESCC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H32N2O2/c1-18(2)25(26(31)28-22-15-13-21(14-16-22)27(3,4)5)29-24(30)17-20-11-8-10-19-9-6-7-12-23(19)20/h6-16,18,25H,17H2,1-5H3,(H,28,31)(H,29,30)/t25-/m0/s1
InChIKeyLETMJWWTISXJKP-VWLOTQADSA-N
XLogP5.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-(3,5-dimethylphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 7611312
(2S)-N-(3-methoxyphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 7999144
(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 2084038
2-[[(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoyl]amino]acetic acid
CID 122366195
(2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]-N-(pyridin-4-ylmethyl)butanamide
CID 25354479
(2R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 26002941
phenyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 9138862
3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]-N-(pyridin-2-ylmethyl)butanamide
CID 17474218
(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]-N-(pyridin-2-ylmethyl)butanamide
CID 9206028
3-methyl-N-(4-methylphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]butanamide
CID 60575785
N-[(2S)-3-methyl-1-(2-methyl-2-phenylhydrazinyl)-1-oxobutan-2-yl]-2-naphthalen-1-ylacetamide
CID 9479838
2-naphthalen-1-yl-N-[4-(propan-2-ylcarbamoylamino)phenyl]acetamide
CID 38175338

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-tert-butylphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide?
The IUPAC name of (2S)-N-(4-tert-butylphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide (CID 7610874) is (2S)-N-(4-tert-butylphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-(4-tert-butylphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-(4-tert-butylphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide is CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-N-(4-tert-butylphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide?
The InChIKey is LETMJWWTISXJKP-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-18(2)25(26(31)28-22-15-13-21(14-16-22)27(3,4)5)29-24(30)17-20-11-8-10-19-9-6-7-12-23(19)20/h6-16,18,25H,17H2,1-5H3,(H,28,31)(H,29,30)/t25-/m0/s1.
What are the key properties of (2S)-N-(4-tert-butylphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide?
(2S)-N-(4-tert-butylphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide has a molecular weight of 416.57 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-tert-butylphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide is sourced from PubChem (CID 7610874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).