(2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]propanoic acid

C11H14F3N5O3 — CID 67154294

IUPAC(2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]propanoic acid
SMILESCc1cc(C(F)(F)F)nc(CNC(=O)NC[C@H](N)C(=O)O)n1
InChIInChI=1S/C11H14F3N5O3/c1-5-2-7(11(12,13)14)19-8(18-5)4-17-10(22)16-3-6(15)9(20)21/h2,6H,3-4,15H2,1H3,(H,20,21)(H2,16,17,22)/t6-/m0/s1
InChIKeyMYQWTMGRGRPHDN-LURJTMIESA-N
MW321.26 g/mol
LogP0.01
Rot. Bonds5

About (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]propanoic acid

(2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]propanoic acid (PubChem CID 67154294) has the molecular formula C11H14F3N5O3 and a molecular weight of 321.26 g/mol. Its IUPAC name is (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]propanoic acid
PubChem CID67154294
Molecular FormulaC11H14F3N5O3
Molecular Weight321.26 g/mol
Exact Mass321.10
IUPAC Name(2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]propanoic acid
SMILESCc1cc(C(F)(F)F)nc(CNC(=O)NC[C@H](N)C(=O)O)n1
InChIInChI=1S/C11H14F3N5O3/c1-5-2-7(11(12,13)14)19-8(18-5)4-17-10(22)16-3-6(15)9(20)21/h2,6H,3-4,15H2,1H3,(H,20,21)(H2,16,17,22)/t6-/m0/s1
InChIKeyMYQWTMGRGRPHDN-LURJTMIESA-N
XLogP0.01
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]propanoic acid (CID 67154294) is (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]propanoic acid is Cc1cc(C(F)(F)F)nc(CNC(=O)NC[C@H](N)C(=O)O)n1.
What is the InChIKey of (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]propanoic acid?
The InChIKey is MYQWTMGRGRPHDN-LURJTMIESA-N. The full InChI is InChI=1S/C11H14F3N5O3/c1-5-2-7(11(12,13)14)19-8(18-5)4-17-10(22)16-3-6(15)9(20)21/h2,6H,3-4,15H2,1H3,(H,20,21)(H2,16,17,22)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]propanoic acid?
(2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]propanoic acid has a molecular weight of 321.26 g/mol, XLogP of 0.01, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 67154294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).