(2S,3S)-3-methyl-2-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]pentanoic acid

C16H25N3O4 — CID 120517383

IUPAC(2S,3S)-3-methyl-2-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cnn(C2CCOCC2)c1C)C(=O)O
InChIInChI=1S/C16H25N3O4/c1-4-10(2)14(16(21)22)18-15(20)13-9-17-19(11(13)3)12-5-7-23-8-6-12/h9-10,12,14H,4-8H2,1-3H3,(H,18,20)(H,21,22)/t10-,14-/m0/s1
InChIKeySVJIYIBFCYADFI-HZMBPMFUSA-N
MW323.39 g/mol
LogP1.77
Rot. Bonds6

About (2S,3S)-3-methyl-2-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]pentanoic acid (PubChem CID 120517383) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]pentanoic acid
PubChem CID120517383
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name(2S,3S)-3-methyl-2-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cnn(C2CCOCC2)c1C)C(=O)O
InChIInChI=1S/C16H25N3O4/c1-4-10(2)14(16(21)22)18-15(20)13-9-17-19(11(13)3)12-5-7-23-8-6-12/h9-10,12,14H,4-8H2,1-3H3,(H,18,20)(H,21,22)/t10-,14-/m0/s1
InChIKeySVJIYIBFCYADFI-HZMBPMFUSA-N
XLogP1.77
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-3-methyl-2-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]pentanoic acid with MolForge

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Related Compounds

3-methyl-2-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]pentanoic acid
CID 120520920
(3S)-3-(4-chlorophenyl)-3-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]propanoic acid
CID 120531556
N-[1-(2,3-difluorophenyl)ethyl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide
CID 146124298
1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
CID 120538619
4-methyl-1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120529970
5-[[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 120527209
1-cyclopentyl-N-(1-cyclopentylethyl)-5-methylpyrazole-4-carboxamide
CID 126786160
3-methyl-2-(pyrazolo[1,5-a]pyridine-3-carbonylamino)pentanoic acid
CID 103790711
3-methyl-2-[(5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pentanoic acid
CID 119211732
(2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
CID 63705569
3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]pentanoic acid
CID 119212172
(2S)-2-[(2-chlorofuran-3-carbonyl)amino]-3-methylpentanoic acid
CID 106683406

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]pentanoic acid (CID 120517383) is (2S,3S)-3-methyl-2-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)c1cnn(C2CCOCC2)c1C)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]pentanoic acid?
The InChIKey is SVJIYIBFCYADFI-HZMBPMFUSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-4-10(2)14(16(21)22)18-15(20)13-9-17-19(11(13)3)12-5-7-23-8-6-12/h9-10,12,14H,4-8H2,1-3H3,(H,18,20)(H,21,22)/t10-,14-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 323.39 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 120517383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).