(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylpentanoic acid

C11H19F3N2O3 — CID 55009510

IUPAC(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N(CC)CC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3N2O3/c1-4-7(3)8(9(17)18)15-10(19)16(5-2)6-11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,19)(H,17,18)/t7?,8-/m0/s1
InChIKeyHUOJHCYIELWSJJ-MQWKRIRWSA-N
MW284.28 g/mol
LogP2.08
Rot. Bonds6

About (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylpentanoic acid

(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylpentanoic acid (PubChem CID 55009510) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylpentanoic acid
PubChem CID55009510
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N(CC)CC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3N2O3/c1-4-7(3)8(9(17)18)15-10(19)16(5-2)6-11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,19)(H,17,18)/t7?,8-/m0/s1
InChIKeyHUOJHCYIELWSJJ-MQWKRIRWSA-N
XLogP2.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylpentanoic acid (CID 55009510) is (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)N(CC)CC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylpentanoic acid?
The InChIKey is HUOJHCYIELWSJJ-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-4-7(3)8(9(17)18)15-10(19)16(5-2)6-11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,19)(H,17,18)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylpentanoic acid?
(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylpentanoic acid has a molecular weight of 284.28 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 55009510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).