ethane;propan-2-yl 2-oxo-2-(4-phenylbutylamino)acetate

C17H27NO3 — CID 145065927

IUPACethane;propan-2-yl 2-oxo-2-(4-phenylbutylamino)acetate
SMILESCC.CC(C)OC(=O)C(=O)NCCCCc1ccccc1
InChIInChI=1S/C15H21NO3.C2H6/c1-12(2)19-15(18)14(17)16-11-7-6-10-13-8-4-3-5-9-13;1-2/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,16,17);1-2H3
InChIKeyQCWJMLDCXQLJNK-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.10
Rot. Bonds6

About ethane;propan-2-yl 2-oxo-2-(4-phenylbutylamino)acetate

ethane;propan-2-yl 2-oxo-2-(4-phenylbutylamino)acetate (PubChem CID 145065927) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethane;propan-2-yl 2-oxo-2-(4-phenylbutylamino)acetate.

Molecular Properties

Compound Nameethane;propan-2-yl 2-oxo-2-(4-phenylbutylamino)acetate
PubChem CID145065927
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nameethane;propan-2-yl 2-oxo-2-(4-phenylbutylamino)acetate
SMILESCC.CC(C)OC(=O)C(=O)NCCCCc1ccccc1
InChIInChI=1S/C15H21NO3.C2H6/c1-12(2)19-15(18)14(17)16-11-7-6-10-13-8-4-3-5-9-13;1-2/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,16,17);1-2H3
InChIKeyQCWJMLDCXQLJNK-UHFFFAOYSA-N
XLogP3.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-oxo-2-(3-phenylpropylamino)acetate
CID 95143353
8-phenyloctylcarbamic acid
CID 90271205
N'-[(2S)-butan-2-yl]-N-(3-phenylpropyl)oxamide
CID 124506857
N-(3-phenylpropyl)-2-sulfanylpropanamide
CID 107023594
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid
CID 76991316
(2S)-2-(5-phenylpentylamino)propanoic acid
CID 70498389
2-phenylethyl N-(4-phenylbutyl)carbamate
CID 23058488
(2R)-2-amino-N-(3-phenylpropyl)propanamide;hydrochloride
CID 70408513
heptyl 2-oxo-2-(2-phenylethylamino)acetate
CID 6421927
N-[2-oxo-2-(4-phenylbutylamino)ethyl]-4-propan-2-yloxybenzamide
CID 17483571
2-methyl-3-(4-phenylbutylamino)propanoic acid
CID 174412747

Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl 2-oxo-2-(4-phenylbutylamino)acetate?
The IUPAC name of ethane;propan-2-yl 2-oxo-2-(4-phenylbutylamino)acetate (CID 145065927) is ethane;propan-2-yl 2-oxo-2-(4-phenylbutylamino)acetate.
What is the SMILES notation for ethane;propan-2-yl 2-oxo-2-(4-phenylbutylamino)acetate?
The canonical SMILES for ethane;propan-2-yl 2-oxo-2-(4-phenylbutylamino)acetate is CC.CC(C)OC(=O)C(=O)NCCCCc1ccccc1.
What is the InChIKey of ethane;propan-2-yl 2-oxo-2-(4-phenylbutylamino)acetate?
The InChIKey is QCWJMLDCXQLJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3.C2H6/c1-12(2)19-15(18)14(17)16-11-7-6-10-13-8-4-3-5-9-13;1-2/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,16,17);1-2H3.
What are the key properties of ethane;propan-2-yl 2-oxo-2-(4-phenylbutylamino)acetate?
ethane;propan-2-yl 2-oxo-2-(4-phenylbutylamino)acetate has a molecular weight of 293.41 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-yl 2-oxo-2-(4-phenylbutylamino)acetate is sourced from PubChem (CID 145065927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).