propan-2-yl 4-oxo-4-(1-phenylethylamino)butanoate

C15H21NO3 — CID 177253900

IUPACpropan-2-yl 4-oxo-4-(1-phenylethylamino)butanoate
SMILESCC(C)OC(=O)CCC(=O)NC(C)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-11(2)19-15(18)10-9-14(17)16-12(3)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,16,17)
InChIKeyHTPVMVMEMJPIEJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.60
Rot. Bonds6

About propan-2-yl 4-oxo-4-(1-phenylethylamino)butanoate

propan-2-yl 4-oxo-4-(1-phenylethylamino)butanoate (PubChem CID 177253900) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is propan-2-yl 4-oxo-4-(1-phenylethylamino)butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-oxo-4-(1-phenylethylamino)butanoate
PubChem CID177253900
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namepropan-2-yl 4-oxo-4-(1-phenylethylamino)butanoate
SMILESCC(C)OC(=O)CCC(=O)NC(C)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-11(2)19-15(18)10-9-14(17)16-12(3)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,16,17)
InChIKeyHTPVMVMEMJPIEJ-UHFFFAOYSA-N
XLogP2.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Keto-4-(phenethylamino)butyric acid propargyl ester
CID 2304667
N-benzyl-2,2-dimethyl-5-oxooxolane-3-carboxamide
CID 2886310
ethyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 145963872
[4-oxo-4-(2-phenylethylamino)butyl] N-ethylcarbamate
CID 90025255
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-methylcyclopropane-1-carboxylate
CID 3290911
4-((Diphenylmethyl)amino)-4-oxobutanoic acid
CID 245011
tert-butyl 2-((3R,11S,E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl)acetate
CID 67311782
(R)-4-Oxo-4-((1-phenylethyl)amino)butyric acid
CID 89035
(S)-4-Oxo-4-((1-phenylethyl)amino)butyric acid
CID 89036
N-benzyl-N-(2-hydroxyethyl)-2-[(3S,6R,8Z)-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 44201603
2,2,3,3-Tetrafluoropropyl 4-(benzylamino)-4-oxobutanoate
CID 2245385
Propyl [1-(2-methylbenzyl)-3-oxopiperazin-2-yl]acetate
CID 4777789

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-oxo-4-(1-phenylethylamino)butanoate?
The IUPAC name of propan-2-yl 4-oxo-4-(1-phenylethylamino)butanoate (CID 177253900) is propan-2-yl 4-oxo-4-(1-phenylethylamino)butanoate.
What is the SMILES notation for propan-2-yl 4-oxo-4-(1-phenylethylamino)butanoate?
The canonical SMILES for propan-2-yl 4-oxo-4-(1-phenylethylamino)butanoate is CC(C)OC(=O)CCC(=O)NC(C)c1ccccc1.
What is the InChIKey of propan-2-yl 4-oxo-4-(1-phenylethylamino)butanoate?
The InChIKey is HTPVMVMEMJPIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(2)19-15(18)10-9-14(17)16-12(3)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,16,17).
What are the key properties of propan-2-yl 4-oxo-4-(1-phenylethylamino)butanoate?
propan-2-yl 4-oxo-4-(1-phenylethylamino)butanoate has a molecular weight of 263.34 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-oxo-4-(1-phenylethylamino)butanoate is sourced from PubChem (CID 177253900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).