2-[(3S,4R)-4-[(2-propan-2-ylpyrimidine-4-carbonyl)amino]oxan-3-yl]oxyacetic acid

C15H21N3O5 — CID 91784846

IUPAC2-[(3S,4R)-4-[(2-propan-2-ylpyrimidine-4-carbonyl)amino]oxan-3-yl]oxyacetic acid
SMILESCC(C)c1nccc(C(=O)N[C@@H]2CCOC[C@H]2OCC(=O)O)n1
InChIInChI=1S/C15H21N3O5/c1-9(2)14-16-5-3-11(17-14)15(21)18-10-4-6-22-7-12(10)23-8-13(19)20/h3,5,9-10,12H,4,6-8H2,1-2H3,(H,18,21)(H,19,20)/t10-,12-/m1/s1
InChIKeyHGMXZZVXTZPPSQ-ZYHUDNBSSA-N
MW323.35 g/mol
LogP0.59
Rot. Bonds6

About 2-[(3S,4R)-4-[(2-propan-2-ylpyrimidine-4-carbonyl)amino]oxan-3-yl]oxyacetic acid

2-[(3S,4R)-4-[(2-propan-2-ylpyrimidine-4-carbonyl)amino]oxan-3-yl]oxyacetic acid (PubChem CID 91784846) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(2-propan-2-ylpyrimidine-4-carbonyl)amino]oxan-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(2-propan-2-ylpyrimidine-4-carbonyl)amino]oxan-3-yl]oxyacetic acid
PubChem CID91784846
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name2-[(3S,4R)-4-[(2-propan-2-ylpyrimidine-4-carbonyl)amino]oxan-3-yl]oxyacetic acid
SMILESCC(C)c1nccc(C(=O)N[C@@H]2CCOC[C@H]2OCC(=O)O)n1
InChIInChI=1S/C15H21N3O5/c1-9(2)14-16-5-3-11(17-14)15(21)18-10-4-6-22-7-12(10)23-8-13(19)20/h3,5,9-10,12H,4,6-8H2,1-2H3,(H,18,21)(H,19,20)/t10-,12-/m1/s1
InChIKeyHGMXZZVXTZPPSQ-ZYHUDNBSSA-N
XLogP0.59
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(2-propan-2-ylpyrimidine-4-carbonyl)amino]oxan-3-yl]oxyacetic acid?
The IUPAC name of 2-[(3S,4R)-4-[(2-propan-2-ylpyrimidine-4-carbonyl)amino]oxan-3-yl]oxyacetic acid (CID 91784846) is 2-[(3S,4R)-4-[(2-propan-2-ylpyrimidine-4-carbonyl)amino]oxan-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(2-propan-2-ylpyrimidine-4-carbonyl)amino]oxan-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(2-propan-2-ylpyrimidine-4-carbonyl)amino]oxan-3-yl]oxyacetic acid is CC(C)c1nccc(C(=O)N[C@@H]2CCOC[C@H]2OCC(=O)O)n1.
What is the InChIKey of 2-[(3S,4R)-4-[(2-propan-2-ylpyrimidine-4-carbonyl)amino]oxan-3-yl]oxyacetic acid?
The InChIKey is HGMXZZVXTZPPSQ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-9(2)14-16-5-3-11(17-14)15(21)18-10-4-6-22-7-12(10)23-8-13(19)20/h3,5,9-10,12H,4,6-8H2,1-2H3,(H,18,21)(H,19,20)/t10-,12-/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(2-propan-2-ylpyrimidine-4-carbonyl)amino]oxan-3-yl]oxyacetic acid?
2-[(3S,4R)-4-[(2-propan-2-ylpyrimidine-4-carbonyl)amino]oxan-3-yl]oxyacetic acid has a molecular weight of 323.35 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(2-propan-2-ylpyrimidine-4-carbonyl)amino]oxan-3-yl]oxyacetic acid is sourced from PubChem (CID 91784846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).