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

C20H29N3O5 — CID 70047874

IUPAC3,5-dimethyl-1H-pyrazole;2-hydroxy-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)CCC(O)(NC(=O)OCc1ccccc1)C(=O)O.Cc1cc(C)[nH]n1
InChIInChI=1S/C15H21NO5.C5H8N2/c1-11(2)8-9-15(20,13(17)18)16-14(19)21-10-12-6-4-3-5-7-12;1-4-3-5(2)7-6-4/h3-7,11,20H,8-10H2,1-2H3,(H,16,19)(H,17,18);3H,1-2H3,(H,6,7)
InChIKeyZOAARXGQTNTBIU-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.15
Rot. Bonds7

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

3,5-dimethyl-1H-pyrazole;2-hydroxy-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 70047874) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3,5-dimethyl-1H-pyrazole;2-hydroxy-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name3,5-dimethyl-1H-pyrazole;2-hydroxy-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID70047874
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name3,5-dimethyl-1H-pyrazole;2-hydroxy-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)CCC(O)(NC(=O)OCc1ccccc1)C(=O)O.Cc1cc(C)[nH]n1
InChIInChI=1S/C15H21NO5.C5H8N2/c1-11(2)8-9-15(20,13(17)18)16-14(19)21-10-12-6-4-3-5-7-12;1-4-3-5(2)7-6-4/h3-7,11,20H,8-10H2,1-2H3,(H,16,19)(H,17,18);3H,1-2H3,(H,6,7)
InChIKeyZOAARXGQTNTBIU-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 54087673
2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid
CID 19604478
2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735094
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
benzyl N-[(2S,3R)-3-hydroxy-2-phenylbutan-2-yl]carbamate
CID 11208783
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
5-methyl-2-(phenylmethoxycarbonylamino)-1H-pyrrole-3-carboxylic acid
CID 167716374
(3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 54094941
triphenyl-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phosphanium
CID 57338291
benzyl N-(6-methylheptyl)carbamate
CID 59918495
benzyl N-(5-fluoro-2-methylpentan-2-yl)carbamate
CID 126639455
benzyl N-[1-amino-2-methyl-4-(trimethyl-λ4-sulfanyl)butan-2-yl]carbamate
CID 126611804

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1H-pyrazole;2-hydroxy-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of 3,5-dimethyl-1H-pyrazole;2-hydroxy-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid (CID 70047874) is 3,5-dimethyl-1H-pyrazole;2-hydroxy-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for 3,5-dimethyl-1H-pyrazole;2-hydroxy-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for 3,5-dimethyl-1H-pyrazole;2-hydroxy-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid is CC(C)CCC(O)(NC(=O)OCc1ccccc1)C(=O)O.Cc1cc(C)[nH]n1.
What is the InChIKey of 3,5-dimethyl-1H-pyrazole;2-hydroxy-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is ZOAARXGQTNTBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5.C5H8N2/c1-11(2)8-9-15(20,13(17)18)16-14(19)21-10-12-6-4-3-5-7-12;1-4-3-5(2)7-6-4/h3-7,11,20H,8-10H2,1-2H3,(H,16,19)(H,17,18);3H,1-2H3,(H,6,7).
What are the key properties of 3,5-dimethyl-1H-pyrazole;2-hydroxy-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid?
3,5-dimethyl-1H-pyrazole;2-hydroxy-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 391.47 g/mol, XLogP of 3.15, 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;2-hydroxy-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 70047874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).