(2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid

C13H21N3O3 — CID 119194048

IUPAC(2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCc1cnn(C)c1)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-4-9(2)12(13(18)19)15-11(17)6-5-10-7-14-16(3)8-10/h7-9,12H,4-6H2,1-3H3,(H,15,17)(H,18,19)/t9-,12-/m0/s1
InChIKeyJQKQADPUUQKOPV-CABZTGNLSA-N
MW267.33 g/mol
LogP0.97
Rot. Bonds7

About (2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid

(2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid (PubChem CID 119194048) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid
PubChem CID119194048
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name(2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCc1cnn(C)c1)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-4-9(2)12(13(18)19)15-11(17)6-5-10-7-14-16(3)8-10/h7-9,12H,4-6H2,1-3H3,(H,15,17)(H,18,19)/t9-,12-/m0/s1
InChIKeyJQKQADPUUQKOPV-CABZTGNLSA-N
XLogP0.97
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid (CID 119194048) is (2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)CCc1cnn(C)c1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid?
The InChIKey is JQKQADPUUQKOPV-CABZTGNLSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-9(2)12(13(18)19)15-11(17)6-5-10-7-14-16(3)8-10/h7-9,12H,4-6H2,1-3H3,(H,15,17)(H,18,19)/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid?
(2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid has a molecular weight of 267.33 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 119194048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).