(2R)-2,4-dihydroxy-3,3-dimethyl-N-(6-naphthalen-1-yl-3,4-dioxohexyl)butanamide

C22H27NO5 — CID 148588467

IUPAC(2R)-2,4-dihydroxy-3,3-dimethyl-N-(6-naphthalen-1-yl-3,4-dioxohexyl)butanamide
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C22H27NO5/c1-22(2,14-24)20(27)21(28)23-13-12-19(26)18(25)11-10-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,20,24,27H,10-14H2,1-2H3,(H,23,28)/t20-/m0/s1
InChIKeyNAEBQKDDFFYCBC-FQEVSTJZSA-N
MW385.46 g/mol
LogP1.80
Rot. Bonds10

About (2R)-2,4-dihydroxy-3,3-dimethyl-N-(6-naphthalen-1-yl-3,4-dioxohexyl)butanamide

(2R)-2,4-dihydroxy-3,3-dimethyl-N-(6-naphthalen-1-yl-3,4-dioxohexyl)butanamide (PubChem CID 148588467) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2R)-2,4-dihydroxy-3,3-dimethyl-N-(6-naphthalen-1-yl-3,4-dioxohexyl)butanamide.

Molecular Properties

Compound Name(2R)-2,4-dihydroxy-3,3-dimethyl-N-(6-naphthalen-1-yl-3,4-dioxohexyl)butanamide
PubChem CID148588467
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name(2R)-2,4-dihydroxy-3,3-dimethyl-N-(6-naphthalen-1-yl-3,4-dioxohexyl)butanamide
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C22H27NO5/c1-22(2,14-24)20(27)21(28)23-13-12-19(26)18(25)11-10-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,20,24,27H,10-14H2,1-2H3,(H,23,28)/t20-/m0/s1
InChIKeyNAEBQKDDFFYCBC-FQEVSTJZSA-N
XLogP1.80
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,4-dihydroxy-3,3-dimethyl-N-(2-naphthalen-1-ylethyl)butanamide
CID 125469777
(2R)-N-[3-(benzylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 25172418
(2R)-2,4-dihydroxy-N-[6-[4-(2-methoxyethoxy)phenyl]-3,4-dioxohexyl]-3,3-dimethylbutanamide
CID 152816433
2-hydroxy-N-(2-naphthalen-1-ylethyl)propanamide
CID 115140997
2-hydroxy-2-methyl-N-(2-naphthalen-1-ylethyl)propanamide
CID 115178963
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](313C)propanoic acid
CID 101257666
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid
CID 170898855
2-amino-3-hydroxy-N-(2-naphthalen-1-ylethyl)propanamide
CID 115180118
calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;methanolate
CID 163216955
sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydrate
CID 141239116
3-hydroxy-N-(2-naphthalen-1-ylethyl)propanamide
CID 115139376
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride
CID 155803311

Frequently Asked Questions

What is the IUPAC name of (2R)-2,4-dihydroxy-3,3-dimethyl-N-(6-naphthalen-1-yl-3,4-dioxohexyl)butanamide?
The IUPAC name of (2R)-2,4-dihydroxy-3,3-dimethyl-N-(6-naphthalen-1-yl-3,4-dioxohexyl)butanamide (CID 148588467) is (2R)-2,4-dihydroxy-3,3-dimethyl-N-(6-naphthalen-1-yl-3,4-dioxohexyl)butanamide.
What is the SMILES notation for (2R)-2,4-dihydroxy-3,3-dimethyl-N-(6-naphthalen-1-yl-3,4-dioxohexyl)butanamide?
The canonical SMILES for (2R)-2,4-dihydroxy-3,3-dimethyl-N-(6-naphthalen-1-yl-3,4-dioxohexyl)butanamide is CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)C(=O)CCc1cccc2ccccc12.
What is the InChIKey of (2R)-2,4-dihydroxy-3,3-dimethyl-N-(6-naphthalen-1-yl-3,4-dioxohexyl)butanamide?
The InChIKey is NAEBQKDDFFYCBC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27NO5/c1-22(2,14-24)20(27)21(28)23-13-12-19(26)18(25)11-10-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,20,24,27H,10-14H2,1-2H3,(H,23,28)/t20-/m0/s1.
What are the key properties of (2R)-2,4-dihydroxy-3,3-dimethyl-N-(6-naphthalen-1-yl-3,4-dioxohexyl)butanamide?
(2R)-2,4-dihydroxy-3,3-dimethyl-N-(6-naphthalen-1-yl-3,4-dioxohexyl)butanamide has a molecular weight of 385.46 g/mol, XLogP of 1.80, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,4-dihydroxy-3,3-dimethyl-N-(6-naphthalen-1-yl-3,4-dioxohexyl)butanamide is sourced from PubChem (CID 148588467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).