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

C11H17N3O2 — CID 122050185

IUPAC(2S)-4-methyl-2-[(6-methylpyrimidin-4-yl)amino]pentanoic acid
SMILESCc1cc(N[C@@H](CC(C)C)C(=O)O)ncn1
InChIInChI=1S/C11H17N3O2/c1-7(2)4-9(11(15)16)14-10-5-8(3)12-6-13-10/h5-7,9H,4H2,1-3H3,(H,15,16)(H,12,13,14)/t9-/m0/s1
InChIKeyJRBLZXSYEAOIIC-VIFPVBQESA-N
MW223.28 g/mol
LogP1.70
Rot. Bonds5

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

(2S)-4-methyl-2-[(6-methylpyrimidin-4-yl)amino]pentanoic acid (PubChem CID 122050185) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(6-methylpyrimidin-4-yl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(6-methylpyrimidin-4-yl)amino]pentanoic acid
PubChem CID122050185
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name(2S)-4-methyl-2-[(6-methylpyrimidin-4-yl)amino]pentanoic acid
SMILESCc1cc(N[C@@H](CC(C)C)C(=O)O)ncn1
InChIInChI=1S/C11H17N3O2/c1-7(2)4-9(11(15)16)14-10-5-8(3)12-6-13-10/h5-7,9H,4H2,1-3H3,(H,15,16)(H,12,13,14)/t9-/m0/s1
InChIKeyJRBLZXSYEAOIIC-VIFPVBQESA-N
XLogP1.70
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-methyl-2-[(6-propan-2-ylpyrimidin-4-yl)amino]pentanoic acid
CID 122049144
(2S)-4-methyl-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid
CID 122050022
(2R)-4-methyl-2-[(6-piperidin-1-ylpyrimidin-4-yl)amino]pentanoic acid
CID 120964190
(2S)-2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 120964503
2-[(5-bromo-4-methyl-2-pyridinyl)amino]-4-methylpentanoic acid
CID 122062511
(2R)-4-methyl-2-[(2-methyl-4-pyridinyl)amino]pentanoic acid
CID 120964135
2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 66331276
(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 120964560
(2S)-4-methyl-2-[[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]pentanoic acid
CID 122050080
6-methyl-N-propan-2-ylpyrimidin-4-amine
CID 61225495
propan-2-yl 2-methyl-3-[(6-methylpyrimidin-4-yl)amino]propanoate
CID 133325454
4-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid
CID 66328053

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(6-methylpyrimidin-4-yl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(6-methylpyrimidin-4-yl)amino]pentanoic acid (CID 122050185) is (2S)-4-methyl-2-[(6-methylpyrimidin-4-yl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(6-methylpyrimidin-4-yl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(6-methylpyrimidin-4-yl)amino]pentanoic acid is Cc1cc(N[C@@H](CC(C)C)C(=O)O)ncn1.
What is the InChIKey of (2S)-4-methyl-2-[(6-methylpyrimidin-4-yl)amino]pentanoic acid?
The InChIKey is JRBLZXSYEAOIIC-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17N3O2/c1-7(2)4-9(11(15)16)14-10-5-8(3)12-6-13-10/h5-7,9H,4H2,1-3H3,(H,15,16)(H,12,13,14)/t9-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(6-methylpyrimidin-4-yl)amino]pentanoic acid?
(2S)-4-methyl-2-[(6-methylpyrimidin-4-yl)amino]pentanoic acid has a molecular weight of 223.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(6-methylpyrimidin-4-yl)amino]pentanoic acid is sourced from PubChem (CID 122050185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).