(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylpentanoic acid

C11H19F3N2O3 — CID 55009411

IUPAC(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylpentanoic acid
SMILESCCN(CC(F)(F)F)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C11H19F3N2O3/c1-4-16(6-11(12,13)14)10(19)15-8(9(17)18)5-7(2)3/h7-8H,4-6H2,1-3H3,(H,15,19)(H,17,18)/t8-/m0/s1
InChIKeyLSBCFWLUHHGPGH-QMMMGPOBSA-N
MW284.28 g/mol
LogP2.08
Rot. Bonds6

About (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylpentanoic acid

(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylpentanoic acid (PubChem CID 55009411) 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]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylpentanoic acid
PubChem CID55009411
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylpentanoic acid
SMILESCCN(CC(F)(F)F)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C11H19F3N2O3/c1-4-16(6-11(12,13)14)10(19)15-8(9(17)18)5-7(2)3/h7-8H,4-6H2,1-3H3,(H,15,19)(H,17,18)/t8-/m0/s1
InChIKeyLSBCFWLUHHGPGH-QMMMGPOBSA-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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Related Compounds

4-Methyl-2-ureido-pentanoic acid
CID 458590
(S)-3-Methyl-2-[(4-methyl-piperidine-1-carbonyl)-amino]-pentanoic acid
CID 16682089
(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoic acid
CID 7530182
(2S)-2-(carbamoylamino)-4-methylpentanoic acid
CID 832265
(S)-2-(3-isopropylureido)-4-methylpentanoic acid
CID 663650
(2S,3R)-2-(3-cyclopropylureido)-3-methylpentanoic acid
CID 663720
(S)-2-(3-Isopropyl-ureido)-3-methyl-pentanoic acid
CID 9550048
(R)-2-(3-Isobutyl-ureido)-4-methyl-pentanoic acid
CID 1854707
(2S)-3-methyl-2-[(pyrrolidine-1-carbonyl)amino]pentanoic acid
CID 664038
(S)-3-Methyl-2-(3-pentyl-ureido)-butyric acid
CID 2026390
n-(Trifluoroacetyl)leucine
CID 287221
l-Isoleucine, N-trifluoroacetyl-
CID 328217

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylpentanoic acid (CID 55009411) is (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylpentanoic acid is CCN(CC(F)(F)F)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylpentanoic acid?
The InChIKey is LSBCFWLUHHGPGH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-4-16(6-11(12,13)14)10(19)15-8(9(17)18)5-7(2)3/h7-8H,4-6H2,1-3H3,(H,15,19)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-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]-4-methylpentanoic acid is sourced from PubChem (CID 55009411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).