2-[[2-oxo-2-(3-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid

C16H20N2O3 — CID 79272687

IUPAC2-[[2-oxo-2-(3-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)CC(=O)NCCCc1ccccc1
InChIInChI=1S/C16H20N2O3/c1-2-11-18(13-16(20)21)12-15(19)17-10-6-9-14-7-4-3-5-8-14/h1,3-5,7-8H,6,9-13H2,(H,17,19)(H,20,21)
InChIKeyCRGIXMKWQZIZOT-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.76
Rot. Bonds9

About 2-[[2-oxo-2-(3-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid

2-[[2-oxo-2-(3-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid (PubChem CID 79272687) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[[2-oxo-2-(3-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-oxo-2-(3-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid
PubChem CID79272687
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[[2-oxo-2-(3-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)CC(=O)NCCCc1ccccc1
InChIInChI=1S/C16H20N2O3/c1-2-11-18(13-16(20)21)12-15(19)17-10-6-9-14-7-4-3-5-8-14/h1,3-5,7-8H,6,9-13H2,(H,17,19)(H,20,21)
InChIKeyCRGIXMKWQZIZOT-UHFFFAOYSA-N
XLogP0.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-phenylethyl(prop-2-ynyl)amino]acetic acid
CID 79274920
2-[benzyl(methyl)amino]-N-(3-phenylpropyl)acetamide
CID 78787240
2-[2-methylpropyl-[2-oxo-2-(2-phenylethylamino)ethyl]amino]acetic acid
CID 63064671
6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632
2-[benzhydryl(methyl)amino]-N-(3-phenylpropyl)acetamide
CID 8730291
ethane;N-(3-phenylpropyl)-3-(3-phenylpropylamino)propanamide
CID 142168077
2-[methylsulfonyl(propan-2-yl)amino]-N-(3-phenylpropyl)acetamide
CID 113147718
2-[3-aminopropyl(methyl)amino]-N-(3-phenylpropyl)acetamide
CID 81493917
1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea
CID 101049094
N-(3-phenylpropyl)-3-sulfanylpropanamide
CID 107023597
2-[5-hydroxypentyl(methyl)amino]-N-(3-phenylpropyl)acetamide
CID 107204085
2-[3-hydroxybutyl(methyl)amino]-N-(3-phenylpropyl)acetamide
CID 115665779

Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-2-(3-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[2-oxo-2-(3-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid (CID 79272687) is 2-[[2-oxo-2-(3-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[2-oxo-2-(3-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[2-oxo-2-(3-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)CC(=O)NCCCc1ccccc1.
What is the InChIKey of 2-[[2-oxo-2-(3-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid?
The InChIKey is CRGIXMKWQZIZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-11-18(13-16(20)21)12-15(19)17-10-6-9-14-7-4-3-5-8-14/h1,3-5,7-8H,6,9-13H2,(H,17,19)(H,20,21).
What are the key properties of 2-[[2-oxo-2-(3-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid?
2-[[2-oxo-2-(3-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid has a molecular weight of 288.35 g/mol, XLogP of 0.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-2-(3-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79272687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).