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

C10H14F3N5O4S — CID 67154933

IUPAC(2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]propanoic acid
SMILESCc1cc(C(F)(F)F)nc(CN(C[C@H](N)C(=O)O)S(N)(=O)=O)n1
InChIInChI=1S/C10H14F3N5O4S/c1-5-2-7(10(11,12)13)17-8(16-5)4-18(23(15,21)22)3-6(14)9(19)20/h2,6H,3-4,14H2,1H3,(H,19,20)(H2,15,21,22)/t6-/m0/s1
InChIKeyIWDALZSLYHAQHD-LURJTMIESA-N
MW357.31 g/mol
LogP-0.78
Rot. Bonds6

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

(2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]propanoic acid (PubChem CID 67154933) 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]methyl-sulfamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]propanoic acid
PubChem CID67154933
Molecular FormulaC10H14F3N5O4S
Molecular Weight357.31 g/mol
Exact Mass357.07
IUPAC Name(2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]propanoic acid
SMILESCc1cc(C(F)(F)F)nc(CN(C[C@H](N)C(=O)O)S(N)(=O)=O)n1
InChIInChI=1S/C10H14F3N5O4S/c1-5-2-7(10(11,12)13)17-8(16-5)4-18(23(15,21)22)3-6(14)9(19)20/h2,6H,3-4,14H2,1H3,(H,19,20)(H2,15,21,22)/t6-/m0/s1
InChIKeyIWDALZSLYHAQHD-LURJTMIESA-N
XLogP-0.78
TPSA152.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
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]methyl-sulfamoylamino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]propanoic acid (CID 67154933) is (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]propanoic acid is Cc1cc(C(F)(F)F)nc(CN(C[C@H](N)C(=O)O)S(N)(=O)=O)n1.
What is the InChIKey of (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]propanoic acid?
The InChIKey is IWDALZSLYHAQHD-LURJTMIESA-N. The full InChI is InChI=1S/C10H14F3N5O4S/c1-5-2-7(10(11,12)13)17-8(16-5)4-18(23(15,21)22)3-6(14)9(19)20/h2,6H,3-4,14H2,1H3,(H,19,20)(H2,15,21,22)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]propanoic acid?
(2S)-2-amino-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]propanoic acid has a molecular weight of 357.31 g/mol, XLogP of -0.78, 6 rotatable bonds, 3 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]methyl-sulfamoylamino]propanoic acid is sourced from PubChem (CID 67154933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).