(2S)-3-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]pentanoic acid

C14H23N3O3 — CID 61172737

IUPAC(2S)-3-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)Cc1c(C)nn(C)c1C)C(=O)O
InChIInChI=1S/C14H23N3O3/c1-6-8(2)13(14(19)20)15-12(18)7-11-9(3)16-17(5)10(11)4/h8,13H,6-7H2,1-5H3,(H,15,18)(H,19,20)/t8?,13-/m0/s1
InChIKeyAMRISLZTGQEARK-RLROJCQXSA-N
MW281.36 g/mol
LogP1.19
Rot. Bonds6

About (2S)-3-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]pentanoic acid

(2S)-3-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]pentanoic acid (PubChem CID 61172737) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]pentanoic acid
PubChem CID61172737
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name(2S)-3-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)Cc1c(C)nn(C)c1C)C(=O)O
InChIInChI=1S/C14H23N3O3/c1-6-8(2)13(14(19)20)15-12(18)7-11-9(3)16-17(5)10(11)4/h8,13H,6-7H2,1-5H3,(H,15,18)(H,19,20)/t8?,13-/m0/s1
InChIKeyAMRISLZTGQEARK-RLROJCQXSA-N
XLogP1.19
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 ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]pentanoic acid (CID 61172737) is (2S)-3-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]pentanoic acid is CCC(C)[C@H](NC(=O)Cc1c(C)nn(C)c1C)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]pentanoic acid?
The InChIKey is AMRISLZTGQEARK-RLROJCQXSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-6-8(2)13(14(19)20)15-12(18)7-11-9(3)16-17(5)10(11)4/h8,13H,6-7H2,1-5H3,(H,15,18)(H,19,20)/t8?,13-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]pentanoic acid?
(2S)-3-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]pentanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 61172737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).