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

C13H14N2O3S — CID 79283330

IUPAC2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C13H14N2O3S/c1-3-8-15(9-12(16)17)13(18)14-10-4-6-11(19-2)7-5-10/h1,4-7H,8-9H2,2H3,(H,14,18)(H,16,17)
InChIKeyRAIFZLJKTLYZGE-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.96
Rot. Bonds5

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

2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-ynylamino]acetic acid (PubChem CID 79283330) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-ynylamino]acetic acid
PubChem CID79283330
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C13H14N2O3S/c1-3-8-15(9-12(16)17)13(18)14-10-4-6-11(19-2)7-5-10/h1,4-7H,8-9H2,2H3,(H,14,18)(H,16,17)
InChIKeyRAIFZLJKTLYZGE-UHFFFAOYSA-N
XLogP1.96
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.96
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

2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79284203
2-[prop-2-ynyl(thiophen-3-ylcarbamoyl)amino]acetic acid
CID 79286710
2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 107792081
2-[(2,6-difluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79284756
2-[(3-chloro-4-cyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79284505
2-[prop-2-ynyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]acetic acid
CID 107642217
2-[prop-2-ynyl(quinolin-6-ylcarbamoyl)amino]acetic acid
CID 79270434
2-[methylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79273450
3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea
CID 78969978
3-(4-methylsulfanylanilino)-3-oxopropanoic acid
CID 62230727
2-[(5-bromo-2-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283373
2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283991

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-ynylamino]acetic acid (CID 79283330) is 2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)Nc1ccc(SC)cc1.
What is the InChIKey of 2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-ynylamino]acetic acid?
The InChIKey is RAIFZLJKTLYZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-3-8-15(9-12(16)17)13(18)14-10-4-6-11(19-2)7-5-10/h1,4-7H,8-9H2,2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-ynylamino]acetic acid?
2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-ynylamino]acetic acid has a molecular weight of 278.33 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).