3,5-dimethyl-1H-pyrazole;(2S,3S)-2-hydroxy-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid

C20H29N3O5 — CID 70088872

IUPAC3,5-dimethyl-1H-pyrazole;(2S,3S)-2-hydroxy-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)[C@H](O)C(=O)O.Cc1cc(C)[nH]n1
InChIInChI=1S/C15H21NO5.C5H8N2/c1-10(2)8-12(13(17)14(18)19)16-15(20)21-9-11-6-4-3-5-7-11;1-4-3-5(2)7-6-4/h3-7,10,12-13,17H,8-9H2,1-2H3,(H,16,20)(H,18,19);3H,1-2H3,(H,6,7)/t12-,13-;/m0./s1
InChIKeyHEMCBAJVCGRKLX-QNTKWALQSA-N
MW391.47 g/mol
LogP2.80
Rot. Bonds7

About 3,5-dimethyl-1H-pyrazole;(2S,3S)-2-hydroxy-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid

3,5-dimethyl-1H-pyrazole;(2S,3S)-2-hydroxy-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 70088872) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3,5-dimethyl-1H-pyrazole;(2S,3S)-2-hydroxy-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name3,5-dimethyl-1H-pyrazole;(2S,3S)-2-hydroxy-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID70088872
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name3,5-dimethyl-1H-pyrazole;(2S,3S)-2-hydroxy-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)[C@H](O)C(=O)O.Cc1cc(C)[nH]n1
InChIInChI=1S/C15H21NO5.C5H8N2/c1-10(2)8-12(13(17)14(18)19)16-15(20)21-9-11-6-4-3-5-7-11;1-4-3-5(2)7-6-4/h3-7,10,12-13,17H,8-9H2,1-2H3,(H,16,20)(H,18,19);3H,1-2H3,(H,6,7)/t12-,13-;/m0./s1
InChIKeyHEMCBAJVCGRKLX-QNTKWALQSA-N
XLogP2.80
TPSA124.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1H-pyrazole;(2S,3S)-2-hydroxy-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of 3,5-dimethyl-1H-pyrazole;(2S,3S)-2-hydroxy-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid (CID 70088872) is 3,5-dimethyl-1H-pyrazole;(2S,3S)-2-hydroxy-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for 3,5-dimethyl-1H-pyrazole;(2S,3S)-2-hydroxy-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for 3,5-dimethyl-1H-pyrazole;(2S,3S)-2-hydroxy-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid is CC(C)C[C@H](NC(=O)OCc1ccccc1)[C@H](O)C(=O)O.Cc1cc(C)[nH]n1.
What is the InChIKey of 3,5-dimethyl-1H-pyrazole;(2S,3S)-2-hydroxy-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is HEMCBAJVCGRKLX-QNTKWALQSA-N. The full InChI is InChI=1S/C15H21NO5.C5H8N2/c1-10(2)8-12(13(17)14(18)19)16-15(20)21-9-11-6-4-3-5-7-11;1-4-3-5(2)7-6-4/h3-7,10,12-13,17H,8-9H2,1-2H3,(H,16,20)(H,18,19);3H,1-2H3,(H,6,7)/t12-,13-;/m0./s1.
What are the key properties of 3,5-dimethyl-1H-pyrazole;(2S,3S)-2-hydroxy-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid?
3,5-dimethyl-1H-pyrazole;(2S,3S)-2-hydroxy-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 391.47 g/mol, XLogP of 2.80, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1H-pyrazole;(2S,3S)-2-hydroxy-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 70088872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).