(2S)-2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]hexanoic acid

C15H25N3O3 — CID 120614637

IUPAC(2S)-2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc(C(C)(C)C)nn1C)C(=O)O
InChIInChI=1S/C15H25N3O3/c1-6-7-8-10(14(20)21)16-13(19)11-9-12(15(2,3)4)17-18(11)5/h9-10H,6-8H2,1-5H3,(H,16,19)(H,20,21)/t10-/m0/s1
InChIKeyWXYSVTFPEUGRTR-JTQLQIEISA-N
MW295.38 g/mol
LogP2.09
Rot. Bonds6

About (2S)-2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]hexanoic acid

(2S)-2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]hexanoic acid (PubChem CID 120614637) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is (2S)-2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]hexanoic acid
PubChem CID120614637
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name(2S)-2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc(C(C)(C)C)nn1C)C(=O)O
InChIInChI=1S/C15H25N3O3/c1-6-7-8-10(14(20)21)16-13(19)11-9-12(15(2,3)4)17-18(11)5/h9-10H,6-8H2,1-5H3,(H,16,19)(H,20,21)/t10-/m0/s1
InChIKeyWXYSVTFPEUGRTR-JTQLQIEISA-N
XLogP2.09
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-hydroxybutanoic acid
CID 107823484
3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid
CID 170887044
(2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid
CID 59453906
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
(2R)-5-amino-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-oxopentanoic acid
CID 107829989
(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039125
N-(2-amino-1-cyclopropylethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 119616778
2-[[2-[2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]acetyl]amino]-4-methylpentanoic acid
CID 23827113
(2R)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]pentanoic acid
CID 107562869
2-(pyrazine-2-carbonylamino)hexanoic acid
CID 43388148
(2S)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]pentanoic acid
CID 107564294
2-(2H-triazole-4-carbonylamino)hexanoic acid
CID 63283324

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]hexanoic acid (CID 120614637) is (2S)-2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]hexanoic acid is CCCC[C@H](NC(=O)c1cc(C(C)(C)C)nn1C)C(=O)O.
What is the InChIKey of (2S)-2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]hexanoic acid?
The InChIKey is WXYSVTFPEUGRTR-JTQLQIEISA-N. The full InChI is InChI=1S/C15H25N3O3/c1-6-7-8-10(14(20)21)16-13(19)11-9-12(15(2,3)4)17-18(11)5/h9-10H,6-8H2,1-5H3,(H,16,19)(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]hexanoic acid?
(2S)-2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]hexanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 120614637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).