(2S)-3-methyl-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]butanoic acid

C16H25N3O5 — CID 100996273

IUPAC(2S)-3-methyl-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)n1nccc1[C@@H]1COCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O5/c1-10(2)13(14(20)21)19-11(6-7-17-19)12-8-23-9-18(12)15(22)24-16(3,4)5/h6-7,10,12-13H,8-9H2,1-5H3,(H,20,21)/t12-,13-/m0/s1
InChIKeyWTDMPZZRRDWYSW-STQMWFEESA-N
MW339.39 g/mol
LogP2.43
Rot. Bonds4

About (2S)-3-methyl-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]butanoic acid

(2S)-3-methyl-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]butanoic acid (PubChem CID 100996273) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is (2S)-3-methyl-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]butanoic acid
PubChem CID100996273
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name(2S)-3-methyl-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)n1nccc1[C@@H]1COCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O5/c1-10(2)13(14(20)21)19-11(6-7-17-19)12-8-23-9-18(12)15(22)24-16(3,4)5/h6-7,10,12-13H,8-9H2,1-5H3,(H,20,21)/t12-,13-/m0/s1
InChIKeyWTDMPZZRRDWYSW-STQMWFEESA-N
XLogP2.43
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-{[(tert-butoxy)carbonyl]amino}-2-(1-methyl-1H-pyrazol-5-yl)acetic acid
CID 138040117
2-{[(tert-butoxy)carbonyl]amino}-2-(1-ethyl-1H-pyrazol-5-yl)acetic acid
CID 165873025
2-{[(tert-butoxy)carbonyl]amino}-2-(1-methyl-1H-pyrazol-3-yl)acetic acid
CID 67048184
methyl N-Boc-2-amino-2-(1-methyl-pyrazol-3-yl)-acetate
CID 67049576
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpyrazol-3-yl)pyrrolidine-2-carboxylic acid
CID 165163387
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 165163601
methane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 167644212
tert-butyl (2S,5R)-2-(2-hydroxypropan-2-yloxymethyl)-5-(2-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 177364924
(2R)-2-amino-2-[1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]pyrazol-3-yl]acetic acid
CID 15867769
(2S)-4-methyl-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]pentanoic acid
CID 100996274
(2S)-3-methyl-2-[3-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]butanoic acid
CID 100996279
(2S)-4-methyl-2-[3-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]pentanoic acid
CID 100996280

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]butanoic acid (CID 100996273) is (2S)-3-methyl-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]butanoic acid is CC(C)[C@@H](C(=O)O)n1nccc1[C@@H]1COCN1C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-3-methyl-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]butanoic acid?
The InChIKey is WTDMPZZRRDWYSW-STQMWFEESA-N. The full InChI is InChI=1S/C16H25N3O5/c1-10(2)13(14(20)21)19-11(6-7-17-19)12-8-23-9-18(12)15(22)24-16(3,4)5/h6-7,10,12-13H,8-9H2,1-5H3,(H,20,21)/t12-,13-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]butanoic acid?
(2S)-3-methyl-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]butanoic acid has a molecular weight of 339.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 100996273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).