(2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-4-oxobutanoic acid

C11H13F3N4O3 — CID 67154243

IUPAC(2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-4-oxobutanoic acid
SMILESCc1cc(C(F)(F)F)nc(CNC(=O)C[C@H](N)C(=O)O)n1
InChIInChI=1S/C11H13F3N4O3/c1-5-2-7(11(12,13)14)18-8(17-5)4-16-9(19)3-6(15)10(20)21/h2,6H,3-4,15H2,1H3,(H,16,19)(H,20,21)/t6-/m0/s1
InChIKeyDINUTXUUAKKSRH-LURJTMIESA-N
MW306.24 g/mol
LogP0.22
Rot. Bonds5

About (2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-4-oxobutanoic acid

(2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-4-oxobutanoic acid (PubChem CID 67154243) has the molecular formula C11H13F3N4O3 and a molecular weight of 306.24 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-4-oxobutanoic acid
PubChem CID67154243
Molecular FormulaC11H13F3N4O3
Molecular Weight306.24 g/mol
Exact Mass306.09
IUPAC Name(2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-4-oxobutanoic acid
SMILESCc1cc(C(F)(F)F)nc(CNC(=O)C[C@H](N)C(=O)O)n1
InChIInChI=1S/C11H13F3N4O3/c1-5-2-7(11(12,13)14)18-8(17-5)4-16-9(19)3-6(15)10(20)21/h2,6H,3-4,15H2,1H3,(H,16,19)(H,20,21)/t6-/m0/s1
InChIKeyDINUTXUUAKKSRH-LURJTMIESA-N
XLogP0.22
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-4-oxobutanoic acid (CID 67154243) is (2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-4-oxobutanoic acid is Cc1cc(C(F)(F)F)nc(CNC(=O)C[C@H](N)C(=O)O)n1.
What is the InChIKey of (2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-4-oxobutanoic acid?
The InChIKey is DINUTXUUAKKSRH-LURJTMIESA-N. The full InChI is InChI=1S/C11H13F3N4O3/c1-5-2-7(11(12,13)14)18-8(17-5)4-16-9(19)3-6(15)10(20)21/h2,6H,3-4,15H2,1H3,(H,16,19)(H,20,21)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-4-oxobutanoic acid?
(2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 306.24 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67154243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).