[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-oxo-2-(3-phenylpropylamino)acetate

C17H22N2O4 — CID 95143353

IUPAC[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-oxo-2-(3-phenylpropylamino)acetate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)C(=O)NCCCc1ccccc1
InChIInChI=1S/C17H22N2O4/c1-3-11-18-15(20)13(2)23-17(22)16(21)19-12-7-10-14-8-5-4-6-9-14/h3-6,8-9,13H,1,7,10-12H2,2H3,(H,18,20)(H,19,21)/t13-/m1/s1
InChIKeyWEVACBZHNNDOQM-CYBMUJFWSA-N
MW318.37 g/mol
LogP0.97
Rot. Bonds8

About [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-oxo-2-(3-phenylpropylamino)acetate

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-oxo-2-(3-phenylpropylamino)acetate (PubChem CID 95143353) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-oxo-2-(3-phenylpropylamino)acetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-oxo-2-(3-phenylpropylamino)acetate
PubChem CID95143353
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-oxo-2-(3-phenylpropylamino)acetate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)C(=O)NCCCc1ccccc1
InChIInChI=1S/C17H22N2O4/c1-3-11-18-15(20)13(2)23-17(22)16(21)19-12-7-10-14-8-5-4-6-9-14/h3-6,8-9,13H,1,7,10-12H2,2H3,(H,18,20)(H,19,21)/t13-/m1/s1
InChIKeyWEVACBZHNNDOQM-CYBMUJFWSA-N
XLogP0.97
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;propan-2-yl 2-oxo-2-(4-phenylbutylamino)acetate
CID 145065927
N-(2-phenylethyl)-N'-prop-2-enyloxamide
CID 2058117
N-(3-phenylpropyl)-2-sulfanylpropanamide
CID 107023594
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
(2S)-2-(2-ethylphenoxy)-N-(3-phenylpropyl)propanamide
CID 92685651
1-methyl-1-(2-phenylethyl)-3-prop-2-enylurea
CID 71940977
N-(3-phenylpropyl)-3-(prop-2-enylamino)propanamide
CID 70408789
(2R)-2-amino-N-(3-phenylpropyl)propanamide;hydrochloride
CID 70408513
N-[3-[4-(dimethylamino)phenyl]propyl]-N'-prop-2-enyloxamide
CID 16891976
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-3-benzamido-3-phenylpropanoate
CID 8734827
[(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid
CID 70494365
N'-[(2S)-butan-2-yl]-N-(3-phenylpropyl)oxamide
CID 124506857

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-oxo-2-(3-phenylpropylamino)acetate?
The IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-oxo-2-(3-phenylpropylamino)acetate (CID 95143353) is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-oxo-2-(3-phenylpropylamino)acetate.
What is the SMILES notation for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-oxo-2-(3-phenylpropylamino)acetate?
The canonical SMILES for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-oxo-2-(3-phenylpropylamino)acetate is C=CCNC(=O)[C@@H](C)OC(=O)C(=O)NCCCc1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-oxo-2-(3-phenylpropylamino)acetate?
The InChIKey is WEVACBZHNNDOQM-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-11-18-15(20)13(2)23-17(22)16(21)19-12-7-10-14-8-5-4-6-9-14/h3-6,8-9,13H,1,7,10-12H2,2H3,(H,18,20)(H,19,21)/t13-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-oxo-2-(3-phenylpropylamino)acetate?
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-oxo-2-(3-phenylpropylamino)acetate has a molecular weight of 318.37 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-oxo-2-(3-phenylpropylamino)acetate is sourced from PubChem (CID 95143353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).