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

C10H14F3N5O4S — CID 67154928

IUPAC(2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylsulfamoylamino]propanoic acid
SMILESCc1cc(C(F)(F)F)nc(CNS(=O)(=O)NC[C@H](N)C(=O)O)n1
InChIInChI=1S/C10H14F3N5O4S/c1-5-2-7(10(11,12)13)18-8(17-5)4-16-23(21,22)15-3-6(14)9(19)20/h2,6,15-16H,3-4,14H2,1H3,(H,19,20)/t6-/m0/s1
InChIKeyGRMDOVLKAHHGEE-LURJTMIESA-N
MW357.31 g/mol
LogP-0.86
Rot. Bonds7

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

(2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylsulfamoylamino]propanoic acid (PubChem CID 67154928) has the molecular formula C10H14F3N5O4S and a molecular weight of 357.31 g/mol. Its IUPAC name is (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylsulfamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylsulfamoylamino]propanoic acid
PubChem CID67154928
Molecular FormulaC10H14F3N5O4S
Molecular Weight357.31 g/mol
Exact Mass357.07
IUPAC Name(2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylsulfamoylamino]propanoic acid
SMILESCc1cc(C(F)(F)F)nc(CNS(=O)(=O)NC[C@H](N)C(=O)O)n1
InChIInChI=1S/C10H14F3N5O4S/c1-5-2-7(10(11,12)13)18-8(17-5)4-16-23(21,22)15-3-6(14)9(19)20/h2,6,15-16H,3-4,14H2,1H3,(H,19,20)/t6-/m0/s1
InChIKeyGRMDOVLKAHHGEE-LURJTMIESA-N
XLogP-0.86
TPSA147.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylsulfamoylamino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylsulfamoylamino]propanoic acid (CID 67154928) is (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylsulfamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylsulfamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylsulfamoylamino]propanoic acid is Cc1cc(C(F)(F)F)nc(CNS(=O)(=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]methylsulfamoylamino]propanoic acid?
The InChIKey is GRMDOVLKAHHGEE-LURJTMIESA-N. The full InChI is InChI=1S/C10H14F3N5O4S/c1-5-2-7(10(11,12)13)18-8(17-5)4-16-23(21,22)15-3-6(14)9(19)20/h2,6,15-16H,3-4,14H2,1H3,(H,19,20)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylsulfamoylamino]propanoic acid?
(2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylsulfamoylamino]propanoic acid has a molecular weight of 357.31 g/mol, XLogP of -0.86, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylsulfamoylamino]propanoic acid is sourced from PubChem (CID 67154928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).