3-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid

C19H31N3O4 — CID 124683198

IUPAC3-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESCC(C)c1cc(C(=O)N(CCC(=O)O)C[C@@H]2CCCO2)nn1C(C)(C)C
InChIInChI=1S/C19H31N3O4/c1-13(2)16-11-15(20-22(16)19(3,4)5)18(25)21(9-8-17(23)24)12-14-7-6-10-26-14/h11,13-14H,6-10,12H2,1-5H3,(H,23,24)/t14-/m0/s1
InChIKeyORYCTYLHCINCMT-AWEZNQCLSA-N
MW365.47 g/mol
LogP2.86
Rot. Bonds7

About 3-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid

3-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid (PubChem CID 124683198) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is 3-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
PubChem CID124683198
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Name3-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESCC(C)c1cc(C(=O)N(CCC(=O)O)C[C@@H]2CCCO2)nn1C(C)(C)C
InChIInChI=1S/C19H31N3O4/c1-13(2)16-11-15(20-22(16)19(3,4)5)18(25)21(9-8-17(23)24)12-14-7-6-10-26-14/h11,13-14H,6-10,12H2,1-5H3,(H,23,24)/t14-/m0/s1
InChIKeyORYCTYLHCINCMT-AWEZNQCLSA-N
XLogP2.86
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid with MolForge

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Related Compounds

1-tert-butyl-N-(oxolan-2-ylmethyl)-5-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 55900542
3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209719
3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125150579
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125153220
3-[(2,5-dimethylfuran-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 4104784
3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154089
3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 126783011
3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209792
3-[(6-methylpyridine-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124698719
3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209745
3-[(3-methylthiophene-2-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697893

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The IUPAC name of 3-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid (CID 124683198) is 3-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid is CC(C)c1cc(C(=O)N(CCC(=O)O)C[C@@H]2CCCO2)nn1C(C)(C)C.
What is the InChIKey of 3-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The InChIKey is ORYCTYLHCINCMT-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-13(2)16-11-15(20-22(16)19(3,4)5)18(25)21(9-8-17(23)24)12-14-7-6-10-26-14/h11,13-14H,6-10,12H2,1-5H3,(H,23,24)/t14-/m0/s1.
What are the key properties of 3-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
3-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid has a molecular weight of 365.47 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 124683198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).