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

C16H20N2O3 — CID 79272517

IUPAC2-[[2-oxo-2-(2-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)CC(=O)NCC(C)c1ccccc1
InChIInChI=1S/C16H20N2O3/c1-3-9-18(12-16(20)21)11-15(19)17-10-13(2)14-7-5-4-6-8-14/h1,4-8,13H,9-12H2,2H3,(H,17,19)(H,20,21)
InChIKeyKHAFNSNYOBQZOR-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.93
Rot. Bonds8

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

2-[[2-oxo-2-(2-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid (PubChem CID 79272517) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[[2-oxo-2-(2-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-oxo-2-(2-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid
PubChem CID79272517
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[[2-oxo-2-(2-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)CC(=O)NCC(C)c1ccccc1
InChIInChI=1S/C16H20N2O3/c1-3-9-18(12-16(20)21)11-15(19)17-10-13(2)14-7-5-4-6-8-14/h1,4-8,13H,9-12H2,2H3,(H,17,19)(H,20,21)
InChIKeyKHAFNSNYOBQZOR-UHFFFAOYSA-N
XLogP0.93
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropyl-[2-oxo-2-(2-phenylpropylamino)ethyl]amino]acetic acid
CID 60833703
2-[[2-oxo-2-(3-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid
CID 79272687
2-iodo-N-(2-phenylpropyl)acetamide
CID 64787373
2-[2-aminoethyl(methyl)amino]-N-(2-phenylpropyl)acetamide
CID 62686641
2-[[2-[1-(furan-2-yl)ethylamino]-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79275070
2-[[2-oxo-2-(2-phenylpropylamino)ethyl]amino]acetic acid
CID 43465997
bicyclo[2.2.0]hexa-1,3,5-triene;N-(2-phenylpropyl)acetamide
CID 175348879
3-amino-3-phenyl-N-(2-phenylpropyl)propanamide
CID 61253056
2-(3-hydroxybutan-2-ylsulfanyl)-N-(2-phenylpropyl)acetamide
CID 103706138
2-ethoxy-N-(2-phenylpropyl)acetamide
CID 60637427
2-(2,6-dichlorophenyl)sulfanyl-N-[(2S)-2-phenylpropyl]acetamide
CID 7466914
2-(2-aminoethoxy)-N-(2-phenylpropyl)acetamide
CID 79479633

Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-2-(2-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[2-oxo-2-(2-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid (CID 79272517) is 2-[[2-oxo-2-(2-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[2-oxo-2-(2-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[2-oxo-2-(2-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)CC(=O)NCC(C)c1ccccc1.
What is the InChIKey of 2-[[2-oxo-2-(2-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid?
The InChIKey is KHAFNSNYOBQZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-9-18(12-16(20)21)11-15(19)17-10-13(2)14-7-5-4-6-8-14/h1,4-8,13H,9-12H2,2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[2-oxo-2-(2-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid?
2-[[2-oxo-2-(2-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid has a molecular weight of 288.35 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-2-(2-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79272517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).