3-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid

C10H17F3N2O5 — CID 107481921

IUPAC3-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)N(CCO)CC(F)(F)F)CC(=O)O
InChIInChI=1S/C10H17F3N2O5/c1-9(20,4-7(17)18)5-14-8(19)15(2-3-16)6-10(11,12)13/h16,20H,2-6H2,1H3,(H,14,19)(H,17,18)
InChIKeyMDSLSRMQHHVETB-UHFFFAOYSA-N
MW302.25 g/mol
LogP-0.22
Rot. Bonds7

About 3-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid

3-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid (PubChem CID 107481921) has the molecular formula C10H17F3N2O5 and a molecular weight of 302.25 g/mol. Its IUPAC name is 3-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid
PubChem CID107481921
Molecular FormulaC10H17F3N2O5
Molecular Weight302.25 g/mol
Exact Mass302.11
IUPAC Name3-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)N(CCO)CC(F)(F)F)CC(=O)O
InChIInChI=1S/C10H17F3N2O5/c1-9(20,4-7(17)18)5-14-8(19)15(2-3-16)6-10(11,12)13/h16,20H,2-6H2,1H3,(H,14,19)(H,17,18)
InChIKeyMDSLSRMQHHVETB-UHFFFAOYSA-N
XLogP-0.22
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid (CID 107481921) is 3-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid is CC(O)(CNC(=O)N(CCO)CC(F)(F)F)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is MDSLSRMQHHVETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O5/c1-9(20,4-7(17)18)5-14-8(19)15(2-3-16)6-10(11,12)13/h16,20H,2-6H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 3-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid?
3-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 302.25 g/mol, XLogP of -0.22, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 107481921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).