2-[[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]-prop-2-ynylamino]acetic acid

C13H17N3O4 — CID 79284198

IUPAC2-[[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)CC(=O)Nc1cc(C(C)C)no1
InChIInChI=1S/C13H17N3O4/c1-4-5-16(8-13(18)19)7-11(17)14-12-6-10(9(2)3)15-20-12/h1,6,9H,5,7-8H2,2-3H3,(H,14,17)(H,18,19)
InChIKeyRVOXFANSTOPPDE-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.76
Rot. Bonds7

About 2-[[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]-prop-2-ynylamino]acetic acid

2-[[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]-prop-2-ynylamino]acetic acid (PubChem CID 79284198) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]-prop-2-ynylamino]acetic acid
PubChem CID79284198
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)CC(=O)Nc1cc(C(C)C)no1
InChIInChI=1S/C13H17N3O4/c1-4-5-16(8-13(18)19)7-11(17)14-12-6-10(9(2)3)15-20-12/h1,6,9H,5,7-8H2,2-3H3,(H,14,17)(H,18,19)
InChIKeyRVOXFANSTOPPDE-UHFFFAOYSA-N
XLogP0.76
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]-prop-2-ynylamino]acetic acid (CID 79284198) is 2-[[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)CC(=O)Nc1cc(C(C)C)no1.
What is the InChIKey of 2-[[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]-prop-2-ynylamino]acetic acid?
The InChIKey is RVOXFANSTOPPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-4-5-16(8-13(18)19)7-11(17)14-12-6-10(9(2)3)15-20-12/h1,6,9H,5,7-8H2,2-3H3,(H,14,17)(H,18,19).
What are the key properties of 2-[[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]-prop-2-ynylamino]acetic acid?
2-[[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]-prop-2-ynylamino]acetic acid has a molecular weight of 279.30 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79284198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).