(2S)-2-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methylpentanoic acid

C14H23N3O3 — CID 91645223

IUPAC(2S)-2-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methylpentanoic acid
SMILESCc1cc(C)n(C(C)C(=O)N[C@@H](CC(C)C)C(=O)O)n1
InChIInChI=1S/C14H23N3O3/c1-8(2)6-12(14(19)20)15-13(18)11(5)17-10(4)7-9(3)16-17/h7-8,11-12H,6H2,1-5H3,(H,15,18)(H,19,20)/t11?,12-/m0/s1
InChIKeyNLTJPZWHRVMIOY-KIYNQFGBSA-N
MW281.36 g/mol
LogP1.68
Rot. Bonds6

About (2S)-2-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methylpentanoic acid

(2S)-2-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methylpentanoic acid (PubChem CID 91645223) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is (2S)-2-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methylpentanoic acid
PubChem CID91645223
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name(2S)-2-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methylpentanoic acid
SMILESCc1cc(C)n(C(C)C(=O)N[C@@H](CC(C)C)C(=O)O)n1
InChIInChI=1S/C14H23N3O3/c1-8(2)6-12(14(19)20)15-13(18)11(5)17-10(4)7-9(3)16-17/h7-8,11-12H,6H2,1-5H3,(H,15,18)(H,19,20)/t11?,12-/m0/s1
InChIKeyNLTJPZWHRVMIOY-KIYNQFGBSA-N
XLogP1.68
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)propanamide
CID 47986094
2-(3,5-dimethylpyrazol-1-yl)-N-hydroxypropanamide
CID 131134395
(2R)-2-[[2-(2,5-dimethylpyrazol-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 110836656
(2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695239
2-(3,5-dimethylpyrazol-1-yl)-N-phenylpropanamide
CID 47406603
4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid
CID 43210967
(2S)-N-(2-anilinoethyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide
CID 95980716
N-[2-(benzenesulfinyl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide
CID 56787038
(2S)-2-(3,5-dimethylpyrazol-1-yl)-N-[3-(triazol-1-yl)propyl]propanamide
CID 124616477
2-(3,5-dimethylpyrazol-1-yl)-N-(3-hydroxy-3-phenylpropyl)propanamide
CID 111472022
2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid
CID 119188115
2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylpentanoic acid
CID 122107248

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methylpentanoic acid (CID 91645223) is (2S)-2-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methylpentanoic acid is Cc1cc(C)n(C(C)C(=O)N[C@@H](CC(C)C)C(=O)O)n1.
What is the InChIKey of (2S)-2-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methylpentanoic acid?
The InChIKey is NLTJPZWHRVMIOY-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-8(2)6-12(14(19)20)15-13(18)11(5)17-10(4)7-9(3)16-17/h7-8,11-12H,6H2,1-5H3,(H,15,18)(H,19,20)/t11?,12-/m0/s1.
What are the key properties of (2S)-2-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methylpentanoic acid?
(2S)-2-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methylpentanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 91645223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).