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

C12H16F3N5O3 — CID 67154315

IUPAC(2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid
SMILESCc1cc(C(F)(F)F)nc(CNC(=O)NCC[C@H](N)C(=O)O)n1
InChIInChI=1S/C12H16F3N5O3/c1-6-4-8(12(13,14)15)20-9(19-6)5-18-11(23)17-3-2-7(16)10(21)22/h4,7H,2-3,5,16H2,1H3,(H,21,22)(H2,17,18,23)/t7-/m0/s1
InChIKeyRXKDBEHMDLSVNG-ZETCQYMHSA-N
MW335.29 g/mol
LogP0.41
Rot. Bonds6

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

(2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid (PubChem CID 67154315) has the molecular formula C12H16F3N5O3 and a molecular weight of 335.29 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid
PubChem CID67154315
Molecular FormulaC12H16F3N5O3
Molecular Weight335.29 g/mol
Exact Mass335.12
IUPAC Name(2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid
SMILESCc1cc(C(F)(F)F)nc(CNC(=O)NCC[C@H](N)C(=O)O)n1
InChIInChI=1S/C12H16F3N5O3/c1-6-4-8(12(13,14)15)20-9(19-6)5-18-11(23)17-3-2-7(16)10(21)22/h4,7H,2-3,5,16H2,1H3,(H,21,22)(H2,17,18,23)/t7-/m0/s1
InChIKeyRXKDBEHMDLSVNG-ZETCQYMHSA-N
XLogP0.41
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}propanamide
CID 71796939
2-(2,5-dioxopyrrolidin-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
CID 71796961
N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-4-(1-piperidinyl)butanamide
CID 72873319
4-[(4,6-Dimethylpyrimidin-2-yl)amino]butanoic acid
CID 1617677
2-(4,6-Dimethyl-pyrimidin-2-ylamino)-3-methyl-butyric acid
CID 3276679
2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}acetamide
CID 45239123
2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}acetamide
CID 45931370
(2S,4R)-4-Amino-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-YL]ethyl}pyrrolidine-2-carboxamide
CID 56714123
(2R)-2-amino-4-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pentanamide
CID 56861290
Butyl [(4,6-dimethylpyrimidin-2-yl)(trifluoroacetyl)amino]acetate
CID 616108
Butyl [(4,6-dimethylpyrimidin-2-yl)(trifluoroacetyl)amino]propionate
CID 619487
Butyl [(4,6-dimethylpyrimidin-2-yl)(trifluoroacetyl)amino]butyrate
CID 621987

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid (CID 67154315) is (2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid is Cc1cc(C(F)(F)F)nc(CNC(=O)NCC[C@H](N)C(=O)O)n1.
What is the InChIKey of (2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid?
The InChIKey is RXKDBEHMDLSVNG-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16F3N5O3/c1-6-4-8(12(13,14)15)20-9(19-6)5-18-11(23)17-3-2-7(16)10(21)22/h4,7H,2-3,5,16H2,1H3,(H,21,22)(H2,17,18,23)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid?
(2S)-2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methylcarbamoylamino]butanoic acid has a molecular weight of 335.29 g/mol, XLogP of 0.41, 6 rotatable bonds, 4 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]methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 67154315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).