2-[[4-(propan-2-yloxymethyl)benzoyl]-prop-2-ynylamino]acetic acid

C16H19NO4 — CID 79271757

IUPAC2-[[4-(propan-2-yloxymethyl)benzoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1ccc(COC(C)C)cc1
InChIInChI=1S/C16H19NO4/c1-4-9-17(10-15(18)19)16(20)14-7-5-13(6-8-14)11-21-12(2)3/h1,5-8,12H,9-11H2,2-3H3,(H,18,19)
InChIKeyGBEYCKPJALMQIJ-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.77
Rot. Bonds7

About 2-[[4-(propan-2-yloxymethyl)benzoyl]-prop-2-ynylamino]acetic acid

2-[[4-(propan-2-yloxymethyl)benzoyl]-prop-2-ynylamino]acetic acid (PubChem CID 79271757) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[[4-(propan-2-yloxymethyl)benzoyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(propan-2-yloxymethyl)benzoyl]-prop-2-ynylamino]acetic acid
PubChem CID79271757
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-[[4-(propan-2-yloxymethyl)benzoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1ccc(COC(C)C)cc1
InChIInChI=1S/C16H19NO4/c1-4-9-17(10-15(18)19)16(20)14-7-5-13(6-8-14)11-21-12(2)3/h1,5-8,12H,9-11H2,2-3H3,(H,18,19)
InChIKeyGBEYCKPJALMQIJ-UHFFFAOYSA-N
XLogP1.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(propan-2-yloxymethyl)benzoyl]-propylamino]acetic acid
CID 61013289
2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid
CID 79273984
2-[(4-propoxybenzoyl)-prop-2-ynylamino]acetic acid
CID 79279952
N-(2-hydroxypropyl)-N-methyl-4-(propan-2-yloxymethyl)benzamide
CID 55061167
2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]-prop-2-ynylamino]acetic acid
CID 79278669
2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid
CID 107971562
2-[(4-amino-3-iodobenzoyl)-prop-2-ynylamino]acetic acid
CID 112750881
N,N-bis(prop-2-ynyl)benzamide
CID 11790147
4-methoxy-N,N-bis(prop-2-ynyl)benzamide
CID 117063834
2-[(1-methylpyrazole-3-carbonyl)-prop-2-ynylamino]acetic acid
CID 103116999
2-methyl-2-[[4-(propan-2-yloxymethyl)benzoyl]amino]propanoic acid
CID 61263016
2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid
CID 79280095

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(propan-2-yloxymethyl)benzoyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[4-(propan-2-yloxymethyl)benzoyl]-prop-2-ynylamino]acetic acid (CID 79271757) is 2-[[4-(propan-2-yloxymethyl)benzoyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[4-(propan-2-yloxymethyl)benzoyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[4-(propan-2-yloxymethyl)benzoyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)c1ccc(COC(C)C)cc1.
What is the InChIKey of 2-[[4-(propan-2-yloxymethyl)benzoyl]-prop-2-ynylamino]acetic acid?
The InChIKey is GBEYCKPJALMQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-4-9-17(10-15(18)19)16(20)14-7-5-13(6-8-14)11-21-12(2)3/h1,5-8,12H,9-11H2,2-3H3,(H,18,19).
What are the key properties of 2-[[4-(propan-2-yloxymethyl)benzoyl]-prop-2-ynylamino]acetic acid?
2-[[4-(propan-2-yloxymethyl)benzoyl]-prop-2-ynylamino]acetic acid has a molecular weight of 289.33 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(propan-2-yloxymethyl)benzoyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79271757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).