(2S)-4-methyl-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid

C13H21N3O3 — CID 122050022

IUPAC(2S)-4-methyl-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid
SMILESCC(C)C[C@H](Nc1cc(OC(C)C)ncn1)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-8(2)5-10(13(17)18)16-11-6-12(15-7-14-11)19-9(3)4/h6-10H,5H2,1-4H3,(H,17,18)(H,14,15,16)/t10-/m0/s1
InChIKeyWYBBMQNFLABPPZ-JTQLQIEISA-N
MW267.33 g/mol
LogP2.17
Rot. Bonds7

About (2S)-4-methyl-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid

(2S)-4-methyl-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid (PubChem CID 122050022) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid
PubChem CID122050022
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name(2S)-4-methyl-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid
SMILESCC(C)C[C@H](Nc1cc(OC(C)C)ncn1)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-8(2)5-10(13(17)18)16-11-6-12(15-7-14-11)19-9(3)4/h6-10H,5H2,1-4H3,(H,17,18)(H,14,15,16)/t10-/m0/s1
InChIKeyWYBBMQNFLABPPZ-JTQLQIEISA-N
XLogP2.17
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-4-methyl-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[(6-methylpyrimidin-4-yl)amino]pentanoic acid
CID 122050185
5-methoxy-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid
CID 81078957
(2R)-4-methyl-2-[(6-propan-2-ylpyrimidin-4-yl)amino]pentanoic acid
CID 122049144
2-[(6-propan-2-yloxypyrimidin-4-yl)amino]acetic acid
CID 66334030
2-[(6-propan-2-yloxypyrimidin-4-yl)amino]propanamide
CID 66329750
(2R)-4-methyl-2-[(6-piperidin-1-ylpyrimidin-4-yl)amino]pentanoic acid
CID 120964190
2-[(6-methoxypyrimidin-4-yl)amino]butanoic acid
CID 66318731
2-[(5-bromo-4-methyl-2-pyridinyl)amino]-4-methylpentanoic acid
CID 122062511
7-[(6-propan-2-yloxypyrimidin-4-yl)amino]heptanoic acid
CID 66333424
2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 66331276
2-[(6-ethoxypyrimidin-4-yl)amino]-3-methoxypropanoic acid
CID 81077788
(2S)-4-methyl-2-[[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]pentanoic acid
CID 122050080

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid (CID 122050022) is (2S)-4-methyl-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid is CC(C)C[C@H](Nc1cc(OC(C)C)ncn1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid?
The InChIKey is WYBBMQNFLABPPZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3O3/c1-8(2)5-10(13(17)18)16-11-6-12(15-7-14-11)19-9(3)4/h6-10H,5H2,1-4H3,(H,17,18)(H,14,15,16)/t10-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid?
(2S)-4-methyl-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid has a molecular weight of 267.33 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid is sourced from PubChem (CID 122050022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).