(2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoic acid

C10H15N3O2 — CID 90947095

IUPAC(2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](Nc1ncccn1)C(=O)O
InChIInChI=1S/C10H15N3O2/c1-3-7(2)8(9(14)15)13-10-11-5-4-6-12-10/h4-8H,3H2,1-2H3,(H,14,15)(H,11,12,13)/t7-,8-/m0/s1
InChIKeyHXXDIWKKNRUHIP-YUMQZZPRSA-N
MW209.25 g/mol
LogP1.39
Rot. Bonds5

About (2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoic acid

(2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoic acid (PubChem CID 90947095) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoic acid
PubChem CID90947095
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name(2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](Nc1ncccn1)C(=O)O
InChIInChI=1S/C10H15N3O2/c1-3-7(2)8(9(14)15)13-10-11-5-4-6-12-10/h4-8H,3H2,1-2H3,(H,14,15)(H,11,12,13)/t7-,8-/m0/s1
InChIKeyHXXDIWKKNRUHIP-YUMQZZPRSA-N
XLogP1.39
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoic acid (CID 90947095) is (2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoic acid is CC[C@H](C)[C@H](Nc1ncccn1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoic acid?
The InChIKey is HXXDIWKKNRUHIP-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-3-7(2)8(9(14)15)13-10-11-5-4-6-12-10/h4-8H,3H2,1-2H3,(H,14,15)(H,11,12,13)/t7-,8-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoic acid?
(2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoic acid has a molecular weight of 209.25 g/mol, XLogP of 1.39, 5 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-(pyrimidin-2-ylamino)pentanoic acid is sourced from PubChem (CID 90947095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).