2-[prop-2-ynyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid

C10H11N3O3S — CID 79282955

IUPAC2-[prop-2-ynyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCc1cscn1
InChIInChI=1S/C10H11N3O3S/c1-2-3-13(5-9(14)15)10(16)11-4-8-6-17-7-12-8/h1,6-7H,3-5H2,(H,11,16)(H,14,15)
InChIKeyCYBVRYSSJJPARC-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.37
Rot. Bonds5

About 2-[prop-2-ynyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid

2-[prop-2-ynyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid (PubChem CID 79282955) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-[prop-2-ynyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-ynyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid
PubChem CID79282955
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name2-[prop-2-ynyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCc1cscn1
InChIInChI=1S/C10H11N3O3S/c1-2-3-13(5-9(14)15)10(16)11-4-8-6-17-7-12-8/h1,6-7H,3-5H2,(H,11,16)(H,14,15)
InChIKeyCYBVRYSSJJPARC-UHFFFAOYSA-N
XLogP0.37
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-2-oxoethyl)-(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid
CID 107438781
2-[2-methoxyethyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid
CID 79271168
2-[1H-imidazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79287610
2-[1,2-oxazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 106421103
2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284295
1-(2-hydroxyethyl)-1-propyl-3-(1,3-thiazol-4-ylmethyl)urea
CID 110910909
2-[2-methoxyethyl-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]amino]acetic acid
CID 79271368
2-[prop-2-ynyl(1,3-thiazol-2-ylcarbamoyl)amino]acetic acid
CID 79274575
2-[(3-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79283241
2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284197
2-[methylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79273450
2-[(4-methyl-1,3-thiazole-5-carbonyl)-prop-2-ynylamino]acetic acid
CID 79274604

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-ynyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[prop-2-ynyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid (CID 79282955) is 2-[prop-2-ynyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[prop-2-ynyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[prop-2-ynyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid is C#CCN(CC(=O)O)C(=O)NCc1cscn1.
What is the InChIKey of 2-[prop-2-ynyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid?
The InChIKey is CYBVRYSSJJPARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-2-3-13(5-9(14)15)10(16)11-4-8-6-17-7-12-8/h1,6-7H,3-5H2,(H,11,16)(H,14,15).
What are the key properties of 2-[prop-2-ynyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid?
2-[prop-2-ynyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid has a molecular weight of 253.28 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-ynyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 79282955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).