2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl chloride;propan-2-one

C17H24ClNO3 — CID 174435245

IUPAC2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl chloride;propan-2-one
SMILESCC(C)(C)C(=O)NC(Cc1ccccc1)C(=O)Cl.CC(C)=O
InChIInChI=1S/C14H18ClNO2.C3H6O/c1-14(2,3)13(18)16-11(12(15)17)9-10-7-5-4-6-8-10;1-3(2)4/h4-8,11H,9H2,1-3H3,(H,16,18);1-2H3
InChIKeyVEQYDWSMYCLCIE-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.12
Rot. Bonds4

About 2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl chloride;propan-2-one

2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl chloride;propan-2-one (PubChem CID 174435245) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl chloride;propan-2-one.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl chloride;propan-2-one
PubChem CID174435245
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl chloride;propan-2-one
SMILESCC(C)(C)C(=O)NC(Cc1ccccc1)C(=O)Cl.CC(C)=O
InChIInChI=1S/C14H18ClNO2.C3H6O/c1-14(2,3)13(18)16-11(12(15)17)9-10-7-5-4-6-8-10;1-3(2)4/h4-8,11H,9H2,1-3H3,(H,16,18);1-2H3
InChIKeyVEQYDWSMYCLCIE-UHFFFAOYSA-N
XLogP3.12
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-[(2R)-3-oxo-1-phenylpentan-2-yl]propanamide
CID 67704235
2,2-dimethyl-N-[1-oxo-3-phenyl-1-(1-phenylethylamino)propan-2-yl]propanamide
CID 59684320
N-[(1S)-1,2-diphenylethyl]-2,2-dimethylpropanamide
CID 41097241
N-[(2S)-1-[2-(2,2-dimethylpropylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide
CID 164831418
2-[(2-amino-2-methylpropanoyl)amino]-3-phenylpropanoic acid
CID 61265643
2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 16770506
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
N-[1-(2,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide
CID 42725016
N-[(2S)-1-[[2-(2,2-dimethylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide
CID 177098095
2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid
CID 55102814
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
N-[1-(dimethylamino)-3-phenylpropan-2-yl]-2,2-dimethylpropanamide
CID 146198443

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl chloride;propan-2-one?
The IUPAC name of 2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl chloride;propan-2-one (CID 174435245) is 2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl chloride;propan-2-one.
What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl chloride;propan-2-one?
The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl chloride;propan-2-one is CC(C)(C)C(=O)NC(Cc1ccccc1)C(=O)Cl.CC(C)=O.
What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl chloride;propan-2-one?
The InChIKey is VEQYDWSMYCLCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2.C3H6O/c1-14(2,3)13(18)16-11(12(15)17)9-10-7-5-4-6-8-10;1-3(2)4/h4-8,11H,9H2,1-3H3,(H,16,18);1-2H3.
What are the key properties of 2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl chloride;propan-2-one?
2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl chloride;propan-2-one has a molecular weight of 325.84 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl chloride;propan-2-one is sourced from PubChem (CID 174435245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).