(2S)-4-methyl-2-[3-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]pentanoic acid

C17H27N3O5 — CID 100996280

IUPAC(2S)-4-methyl-2-[3-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)n1ccc([C@@H]2COCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H27N3O5/c1-11(2)8-13(15(21)22)20-7-6-12(18-20)14-9-24-10-19(14)16(23)25-17(3,4)5/h6-7,11,13-14H,8-10H2,1-5H3,(H,21,22)/t13-,14-/m0/s1
InChIKeySEGZGXDDRYWGPQ-KBPBESRZSA-N
MW353.42 g/mol
LogP2.82
Rot. Bonds5

About (2S)-4-methyl-2-[3-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]pentanoic acid

(2S)-4-methyl-2-[3-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]pentanoic acid (PubChem CID 100996280) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2S)-4-methyl-2-[3-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[3-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]pentanoic acid
PubChem CID100996280
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Name(2S)-4-methyl-2-[3-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)n1ccc([C@@H]2COCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H27N3O5/c1-11(2)8-13(15(21)22)20-7-6-12(18-20)14-9-24-10-19(14)16(23)25-17(3,4)5/h6-7,11,13-14H,8-10H2,1-5H3,(H,21,22)/t13-,14-/m0/s1
InChIKeySEGZGXDDRYWGPQ-KBPBESRZSA-N
XLogP2.82
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[3-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[3-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]pentanoic acid (CID 100996280) is (2S)-4-methyl-2-[3-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[3-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[3-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]pentanoic acid is CC(C)C[C@@H](C(=O)O)n1ccc([C@@H]2COCN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of (2S)-4-methyl-2-[3-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]pentanoic acid?
The InChIKey is SEGZGXDDRYWGPQ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H27N3O5/c1-11(2)8-13(15(21)22)20-7-6-12(18-20)14-9-24-10-19(14)16(23)25-17(3,4)5/h6-7,11,13-14H,8-10H2,1-5H3,(H,21,22)/t13-,14-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[3-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]pentanoic acid?
(2S)-4-methyl-2-[3-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]pentanoic acid has a molecular weight of 353.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[3-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]pentanoic acid is sourced from PubChem (CID 100996280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).