2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid

C14H15NO3 — CID 79280095

IUPAC2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C14H15NO3/c1-4-7-15(9-13(16)17)14(18)12-8-10(2)5-6-11(12)3/h1,5-6,8H,7,9H2,2-3H3,(H,16,17)
InChIKeyNFDAILAZUCNRFO-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.46
Rot. Bonds4

About 2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid

2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid (PubChem CID 79280095) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid
PubChem CID79280095
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C14H15NO3/c1-4-7-15(9-13(16)17)14(18)12-8-10(2)5-6-11(12)3/h1,5-6,8H,7,9H2,2-3H3,(H,16,17)
InChIKeyNFDAILAZUCNRFO-UHFFFAOYSA-N
XLogP1.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-2,5-dimethyl-N-prop-2-ynylbenzamide
CID 115532676
2-[(2,5-dimethylbenzoyl)-methylamino]acetic acid
CID 18071913
2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid
CID 79279582
N,N-diethyl-2,5-dimethylbenzamide
CID 15621070
N-ethyl-5-fluoro-2-methyl-N-prop-2-ynylbenzamide
CID 78971177
2-bromo-N-ethyl-5-methyl-N-prop-2-ynylbenzamide
CID 80976098
2-[(2,4-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid
CID 79279574
2-[(2-hydroxy-5-methylbenzoyl)-propylamino]acetic acid
CID 61011942
2-[ethyl-(2-hydroxy-5-methylbenzoyl)amino]acetic acid
CID 54901352
2-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]acetic acid
CID 82476152
2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid
CID 79277898
2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid
CID 79284869

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid (CID 79280095) is 2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)c1cc(C)ccc1C.
What is the InChIKey of 2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid?
The InChIKey is NFDAILAZUCNRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-4-7-15(9-13(16)17)14(18)12-8-10(2)5-6-11(12)3/h1,5-6,8H,7,9H2,2-3H3,(H,16,17).
What are the key properties of 2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid?
2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid has a molecular weight of 245.28 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79280095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).