N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]-2-methylpropanamide;3-methylbutan-2-one

C21H35NO2 — CID 158654008

IUPACN-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]-2-methylpropanamide;3-methylbutan-2-one
SMILESCC(=O)C(C)C.CC(C)C(=O)N[C@@H](Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H25NO.C5H10O/c1-12(2)15(18)17-14(16(3,4)5)11-13-9-7-6-8-10-13;1-4(2)5(3)6/h6-10,12,14H,11H2,1-5H3,(H,17,18);4H,1-3H3/t14-;/m0./s1
InChIKeyIBXCXDRBWGRIIL-UQKRIMTDSA-N
MW333.52 g/mol
LogP4.65
Rot. Bonds5

About N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]-2-methylpropanamide;3-methylbutan-2-one

N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]-2-methylpropanamide;3-methylbutan-2-one (PubChem CID 158654008) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]-2-methylpropanamide;3-methylbutan-2-one.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]-2-methylpropanamide;3-methylbutan-2-one
PubChem CID158654008
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC NameN-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]-2-methylpropanamide;3-methylbutan-2-one
SMILESCC(=O)C(C)C.CC(C)C(=O)N[C@@H](Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H25NO.C5H10O/c1-12(2)15(18)17-14(16(3,4)5)11-13-9-7-6-8-10-13;1-4(2)5(3)6/h6-10,12,14H,11H2,1-5H3,(H,17,18);4H,1-3H3/t14-;/m0./s1
InChIKeyIBXCXDRBWGRIIL-UQKRIMTDSA-N
XLogP4.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-1-phenyl-N-prop-1-en-2-ylbutan-2-amine
CID 166925324
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
1-[(2R,6R)-2,6-dimethyloxan-4-yl]-3-[(2R)-3,3-dimethyl-1-phenylbutan-2-yl]urea
CID 98875017
(2S)-2-amino-N-[(2R)-1-hydroxy-1,1,3-triphenylpropan-2-yl]propanamide
CID 177480073
ethylbenzene;2-methyl-N-propan-2-ylpropanamide
CID 139213515
N-[(2R)-3,3-dimethylbutan-2-yl]-2-phenylacetamide
CID 42561776
benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 12968114
2-[(2-amino-3-phenylpropanoyl)amino]-3,3-dimethylbutanoic acid
CID 61162163
(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid
CID 61174366
1-cyclopropyl-3-(3,3-dimethyl-1-phenylbutan-2-yl)-1-(2-hydroxyethyl)urea
CID 111422968
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]-2-methylpropanamide;3-methylbutan-2-one?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]-2-methylpropanamide;3-methylbutan-2-one (CID 158654008) is N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]-2-methylpropanamide;3-methylbutan-2-one.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]-2-methylpropanamide;3-methylbutan-2-one?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]-2-methylpropanamide;3-methylbutan-2-one is CC(=O)C(C)C.CC(C)C(=O)N[C@@H](Cc1ccccc1)C(C)(C)C.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]-2-methylpropanamide;3-methylbutan-2-one?
The InChIKey is IBXCXDRBWGRIIL-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H25NO.C5H10O/c1-12(2)15(18)17-14(16(3,4)5)11-13-9-7-6-8-10-13;1-4(2)5(3)6/h6-10,12,14H,11H2,1-5H3,(H,17,18);4H,1-3H3/t14-;/m0./s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]-2-methylpropanamide;3-methylbutan-2-one?
N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]-2-methylpropanamide;3-methylbutan-2-one has a molecular weight of 333.52 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]-2-methylpropanamide;3-methylbutan-2-one is sourced from PubChem (CID 158654008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).