2-[prop-2-ynyl(quinolin-6-ylcarbamoyl)amino]acetic acid

C15H13N3O3 — CID 79270434

IUPAC2-[prop-2-ynyl(quinolin-6-ylcarbamoyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Nc1ccc2ncccc2c1
InChIInChI=1S/C15H13N3O3/c1-2-8-18(10-14(19)20)15(21)17-12-5-6-13-11(9-12)4-3-7-16-13/h1,3-7,9H,8,10H2,(H,17,21)(H,19,20)
InChIKeyOBLVUSJRYWXIEA-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.79
Rot. Bonds4

About 2-[prop-2-ynyl(quinolin-6-ylcarbamoyl)amino]acetic acid

2-[prop-2-ynyl(quinolin-6-ylcarbamoyl)amino]acetic acid (PubChem CID 79270434) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-[prop-2-ynyl(quinolin-6-ylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-ynyl(quinolin-6-ylcarbamoyl)amino]acetic acid
PubChem CID79270434
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name2-[prop-2-ynyl(quinolin-6-ylcarbamoyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Nc1ccc2ncccc2c1
InChIInChI=1S/C15H13N3O3/c1-2-8-18(10-14(19)20)15(21)17-12-5-6-13-11(9-12)4-3-7-16-13/h1,3-7,9H,8,10H2,(H,17,21)(H,19,20)
InChIKeyOBLVUSJRYWXIEA-UHFFFAOYSA-N
XLogP1.79
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.79
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

N,N'-di(quinolin-6-yl)propanediamide
CID 2837594
2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79284203
2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283330
N-quinolin-6-ylbenzamide
CID 833617
2-chloro-N-quinolin-6-ylacetamide
CID 3144388
N-(cyanomethyl)-N'-quinolin-6-yloxamide
CID 62634263
2-[ethyl(quinoline-6-carbonyl)amino]acetic acid
CID 62849704
2-[prop-2-ynyl(1,3-thiazol-2-ylcarbamoyl)amino]acetic acid
CID 79274575
2-[(2,6-difluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79284756
5-chloro-N-quinolin-6-ylpentanamide
CID 55097309
2-amino-2-ethyl-N-quinolin-6-ylbutanamide
CID 79814610
2,3-dimethyl-4-oxo-4-(quinolin-6-ylamino)butanoic acid
CID 103498293

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-ynyl(quinolin-6-ylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[prop-2-ynyl(quinolin-6-ylcarbamoyl)amino]acetic acid (CID 79270434) is 2-[prop-2-ynyl(quinolin-6-ylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[prop-2-ynyl(quinolin-6-ylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[prop-2-ynyl(quinolin-6-ylcarbamoyl)amino]acetic acid is C#CCN(CC(=O)O)C(=O)Nc1ccc2ncccc2c1.
What is the InChIKey of 2-[prop-2-ynyl(quinolin-6-ylcarbamoyl)amino]acetic acid?
The InChIKey is OBLVUSJRYWXIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-2-8-18(10-14(19)20)15(21)17-12-5-6-13-11(9-12)4-3-7-16-13/h1,3-7,9H,8,10H2,(H,17,21)(H,19,20).
What are the key properties of 2-[prop-2-ynyl(quinolin-6-ylcarbamoyl)amino]acetic acid?
2-[prop-2-ynyl(quinolin-6-ylcarbamoyl)amino]acetic acid has a molecular weight of 283.29 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-ynyl(quinolin-6-ylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 79270434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).