(2S)-2-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

C8H13F3N2O4 — CID 107838611

IUPAC(2S)-2-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCN(CC(F)(F)F)C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C8H13F3N2O4/c1-13(4-8(9,10)11)7(17)12-3-2-5(14)6(15)16/h5,14H,2-4H2,1H3,(H,12,17)(H,15,16)/t5-/m0/s1
InChIKeyKRMFBIVSFCLHQT-YFKPBYRVSA-N
MW258.20 g/mol
LogP0.03
Rot. Bonds5

About (2S)-2-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

(2S)-2-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (PubChem CID 107838611) has the molecular formula C8H13F3N2O4 and a molecular weight of 258.20 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
PubChem CID107838611
Molecular FormulaC8H13F3N2O4
Molecular Weight258.20 g/mol
Exact Mass258.08
IUPAC Name(2S)-2-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCN(CC(F)(F)F)C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C8H13F3N2O4/c1-13(4-8(9,10)11)7(17)12-3-2-5(14)6(15)16/h5,14H,2-4H2,1H3,(H,12,17)(H,15,16)/t5-/m0/s1
InChIKeyKRMFBIVSFCLHQT-YFKPBYRVSA-N
XLogP0.03
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (CID 107838611) is (2S)-2-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is CN(CC(F)(F)F)C(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The InChIKey is KRMFBIVSFCLHQT-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13F3N2O4/c1-13(4-8(9,10)11)7(17)12-3-2-5(14)6(15)16/h5,14H,2-4H2,1H3,(H,12,17)(H,15,16)/t5-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
(2S)-2-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid has a molecular weight of 258.20 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 107838611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).