2-[(4-propoxybenzoyl)-prop-2-ynylamino]acetic acid

C15H17NO4 — CID 79279952

IUPAC2-[(4-propoxybenzoyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1ccc(OCCC)cc1
InChIInChI=1S/C15H17NO4/c1-3-9-16(11-14(17)18)15(19)12-5-7-13(8-6-12)20-10-4-2/h1,5-8H,4,9-11H2,2H3,(H,17,18)
InChIKeyMXZHUAHOSSKPDX-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.64
Rot. Bonds7

About 2-[(4-propoxybenzoyl)-prop-2-ynylamino]acetic acid

2-[(4-propoxybenzoyl)-prop-2-ynylamino]acetic acid (PubChem CID 79279952) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-[(4-propoxybenzoyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-propoxybenzoyl)-prop-2-ynylamino]acetic acid
PubChem CID79279952
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-[(4-propoxybenzoyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1ccc(OCCC)cc1
InChIInChI=1S/C15H17NO4/c1-3-9-16(11-14(17)18)15(19)12-5-7-13(8-6-12)20-10-4-2/h1,5-8H,4,9-11H2,2H3,(H,17,18)
InChIKeyMXZHUAHOSSKPDX-UHFFFAOYSA-N
XLogP1.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.64
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-[methyl-(4-propoxybenzoyl)amino]acetic acid
CID 43239761
2-[ethyl-[4-(2-methoxyethoxy)benzoyl]amino]acetic acid
CID 119206355
2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid
CID 79273984
2-[[4-(propan-2-yloxymethyl)benzoyl]-prop-2-ynylamino]acetic acid
CID 79271757
4-methoxy-N,N-bis(prop-2-ynyl)benzamide
CID 117063834
N-benzyl-N-[2-[benzyl-(4-propoxybenzoyl)amino]ethyl]-4-propoxybenzamide
CID 4939619
N-(cyclopropylmethyl)-4-ethoxy-N-prop-2-ynylbenzamide
CID 113330071
methyl 2-[methyl-(4-propoxybenzoyl)amino]acetate
CID 43407552
2-[ethyl-[(4-propoxyphenyl)carbamoyl]amino]acetic acid
CID 62329042
3-oxo-3-(4-propoxyphenyl)propanoic acid
CID 170886903
2-[(2,4-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid
CID 79279574
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-4-propoxybenzamide
CID 39903137

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propoxybenzoyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(4-propoxybenzoyl)-prop-2-ynylamino]acetic acid (CID 79279952) is 2-[(4-propoxybenzoyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(4-propoxybenzoyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(4-propoxybenzoyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)c1ccc(OCCC)cc1.
What is the InChIKey of 2-[(4-propoxybenzoyl)-prop-2-ynylamino]acetic acid?
The InChIKey is MXZHUAHOSSKPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-9-16(11-14(17)18)15(19)12-5-7-13(8-6-12)20-10-4-2/h1,5-8H,4,9-11H2,2H3,(H,17,18).
What are the key properties of 2-[(4-propoxybenzoyl)-prop-2-ynylamino]acetic acid?
2-[(4-propoxybenzoyl)-prop-2-ynylamino]acetic acid has a molecular weight of 275.30 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propoxybenzoyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79279952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).