2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid

C13H13N3O4 — CID 79284203

IUPAC2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H13N3O4/c1-2-7-16(8-11(17)18)13(20)15-10-5-3-9(4-6-10)12(14)19/h1,3-6H,7-8H2,(H2,14,19)(H,15,20)(H,17,18)
InChIKeyYIASNYZSCZTQPA-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.34
Rot. Bonds5

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

2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid (PubChem CID 79284203) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid
PubChem CID79284203
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H13N3O4/c1-2-7-16(8-11(17)18)13(20)15-10-5-3-9(4-6-10)12(14)19/h1,3-6H,7-8H2,(H2,14,19)(H,15,20)(H,17,18)
InChIKeyYIASNYZSCZTQPA-UHFFFAOYSA-N
XLogP0.34
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-carbamoylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79269757
2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283330
2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 107792081
2-[prop-2-ynyl(thiophen-3-ylcarbamoyl)amino]acetic acid
CID 79286710
2-[(4-carbamoylphenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid
CID 79271811
2-[(3-chloro-4-cyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79284505
2-[(2,6-difluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79284756
2-[prop-2-ynyl(quinolin-6-ylcarbamoyl)amino]acetic acid
CID 79270434
2-[[2-(4-carbamoylanilino)-2-oxoethyl]-ethylamino]acetic acid
CID 61012683
2-[prop-2-ynyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]acetic acid
CID 107642217
2-[methylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79273450
3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea
CID 78969978

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid (CID 79284203) is 2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid?
The InChIKey is YIASNYZSCZTQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-2-7-16(8-11(17)18)13(20)15-10-5-3-9(4-6-10)12(14)19/h1,3-6H,7-8H2,(H2,14,19)(H,15,20)(H,17,18).
What are the key properties of 2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid?
2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid has a molecular weight of 275.26 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79284203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).