(2S)-2-amino-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-5-oxopentanoic acid

C12H15F3N4O3 — CID 67154461

IUPAC(2S)-2-amino-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-5-oxopentanoic acid
SMILESCc1cc(C(F)(F)F)nc(CNC(=O)CC[C@H](N)C(=O)O)n1
InChIInChI=1S/C12H15F3N4O3/c1-6-4-8(12(13,14)15)19-9(18-6)5-17-10(20)3-2-7(16)11(21)22/h4,7H,2-3,5,16H2,1H3,(H,17,20)(H,21,22)/t7-/m0/s1
InChIKeyDQLCZUYEWRODNB-ZETCQYMHSA-N
MW320.27 g/mol
LogP0.61
Rot. Bonds6

About (2S)-2-amino-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-5-oxopentanoic acid

(2S)-2-amino-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-5-oxopentanoic acid (PubChem CID 67154461) has the molecular formula C12H15F3N4O3 and a molecular weight of 320.27 g/mol. Its IUPAC name is (2S)-2-amino-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-5-oxopentanoic acid
PubChem CID67154461
Molecular FormulaC12H15F3N4O3
Molecular Weight320.27 g/mol
Exact Mass320.11
IUPAC Name(2S)-2-amino-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-5-oxopentanoic acid
SMILESCc1cc(C(F)(F)F)nc(CNC(=O)CC[C@H](N)C(=O)O)n1
InChIInChI=1S/C12H15F3N4O3/c1-6-4-8(12(13,14)15)19-9(18-6)5-17-10(20)3-2-7(16)11(21)22/h4,7H,2-3,5,16H2,1H3,(H,17,20)(H,21,22)/t7-/m0/s1
InChIKeyDQLCZUYEWRODNB-ZETCQYMHSA-N
XLogP0.61
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-5-oxopentanoic acid (CID 67154461) is (2S)-2-amino-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-5-oxopentanoic acid is Cc1cc(C(F)(F)F)nc(CNC(=O)CC[C@H](N)C(=O)O)n1.
What is the InChIKey of (2S)-2-amino-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-5-oxopentanoic acid?
The InChIKey is DQLCZUYEWRODNB-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H15F3N4O3/c1-6-4-8(12(13,14)15)19-9(18-6)5-17-10(20)3-2-7(16)11(21)22/h4,7H,2-3,5,16H2,1H3,(H,17,20)(H,21,22)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-5-oxopentanoic acid has a molecular weight of 320.27 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 67154461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).