(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid

C11H17N3O4 — CID 122049707

IUPAC(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid
SMILESCOc1cc(OC)nc(NC(C(=O)O)C(C)C)n1
InChIInChI=1S/C11H17N3O4/c1-6(2)9(10(15)16)14-11-12-7(17-3)5-8(13-11)18-4/h5-6,9H,1-4H3,(H,15,16)(H,12,13,14)
InChIKeyUVLWBCMQLILZRB-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.01
Rot. Bonds6

About (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid

(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid (PubChem CID 122049707) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid
PubChem CID122049707
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid
SMILESCOc1cc(OC)nc(NC(C(=O)O)C(C)C)n1
InChIInChI=1S/C11H17N3O4/c1-6(2)9(10(15)16)14-11-12-7(17-3)5-8(13-11)18-4/h5-6,9H,1-4H3,(H,15,16)(H,12,13,14)
InChIKeyUVLWBCMQLILZRB-UHFFFAOYSA-N
XLogP1.01
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,3-bis(3-methoxyphenyl)propanoic acid
CID 15338475
2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutan-1-ol
CID 113292972
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid
CID 122049525
(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
CID 54496950
2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid
CID 115354802
(2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid
CID 820742
(2S)-2-(2-methoxyanilino)-3-methylbutanoic acid
CID 15383895
(2R)-3-methyl-2-[(4-phenylmethoxypyrimidin-2-yl)amino]butanoic acid
CID 122050790
N-(4,6-dimethoxypyrimidin-2-yl)carbamate
CID 22648732
N-(4,6-dimethoxypyrimidin-2-yl)-2-phenylpropanamide
CID 71620621
3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanoic acid
CID 105483713
2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-methylpropanoic acid
CID 115354713

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid (CID 122049707) is (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid is COc1cc(OC)nc(NC(C(=O)O)C(C)C)n1.
What is the InChIKey of (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid?
The InChIKey is UVLWBCMQLILZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-6(2)9(10(15)16)14-11-12-7(17-3)5-8(13-11)18-4/h5-6,9H,1-4H3,(H,15,16)(H,12,13,14).
What are the key properties of (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid?
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid has a molecular weight of 255.27 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 122049707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).