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

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

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Related Compounds

2-[(3S,4R)-4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]oxan-3-yl]oxyacetic acid
CID 91784869
2-[(3S,4R)-4-[(2-ethoxypyridine-3-carbonyl)amino]oxan-3-yl]oxyacetic acid
CID 91783970
2-[(3S,4R)-4-(1H-1,2,4-triazole-5-carbonylamino)oxan-3-yl]oxyacetic acid
CID 91795458
2-[(3S,4R)-3-(1,8-naphthyridine-2-carbonylamino)oxan-4-yl]oxyacetic acid
CID 133268188
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 126432000
2-[(3S,4R)-4-[(3-chloro-4-propoxybenzoyl)amino]oxan-3-yl]oxyacetic acid
CID 91796162
2-[(3S,4R)-4-[(3-amino-4-chloro-1H-pyrazole-5-carbonyl)amino]oxan-3-yl]oxyacetic acid
CID 91772656
2-[(3S,4R)-4-[(2-morpholin-4-ylbenzoyl)amino]oxan-3-yl]oxyacetic acid
CID 91793018
N-(3-phenylmethoxyoxan-4-yl)pyrazine-2-carboxamide
CID 156609821
2-[(3R,4S)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]oxan-4-yl]oxyacetic acid
CID 91776873
2-[(3S,4R)-4-(1,2,3,4-tetrahydroquinoline-8-carbonylamino)oxan-3-yl]oxyacetic acid
CID 91768212
4-(hydroxymethyl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]pyridine-2-carboxamide
CID 91797119

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).