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

C9H15F3N2O4 — CID 107839306

IUPAC(2S)-4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxybutanoic acid
SMILESCCN(CC(F)(F)F)C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C9H15F3N2O4/c1-2-14(5-9(10,11)12)8(18)13-4-3-6(15)7(16)17/h6,15H,2-5H2,1H3,(H,13,18)(H,16,17)/t6-/m0/s1
InChIKeyUHSHAIUDZCEFEE-LURJTMIESA-N
MW272.22 g/mol
LogP0.42
Rot. Bonds6

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

(2S)-4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxybutanoic acid (PubChem CID 107839306) has the molecular formula C9H15F3N2O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is (2S)-4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxybutanoic acid
PubChem CID107839306
Molecular FormulaC9H15F3N2O4
Molecular Weight272.22 g/mol
Exact Mass272.10
IUPAC Name(2S)-4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxybutanoic acid
SMILESCCN(CC(F)(F)F)C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C9H15F3N2O4/c1-2-14(5-9(10,11)12)8(18)13-4-3-6(15)7(16)17/h6,15H,2-5H2,1H3,(H,13,18)(H,16,17)/t6-/m0/s1
InChIKeyUHSHAIUDZCEFEE-LURJTMIESA-N
XLogP0.42
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-Hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 20526550
(2S)-2-hydroxy-4-(trifluoroacetamido)butanoic acid
CID 88808976
2-Hydroxy-3-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 66164903
2-Hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 66164904
2-Hydroxy-3-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid
CID 66166588
2-Hydroxy-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 66166743
3-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 66168052
(2S)-4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 105918999
4-[2-(2,2-Difluoroethoxy)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 105919088
(2S)-2-hydroxy-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)butanoic acid
CID 105945076
(2S)-2-hydroxy-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
CID 106294947
(2S)-2-hydroxy-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 106431452

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxybutanoic acid (CID 107839306) is (2S)-4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxybutanoic acid is CCN(CC(F)(F)F)C(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxybutanoic acid?
The InChIKey is UHSHAIUDZCEFEE-LURJTMIESA-N. The full InChI is InChI=1S/C9H15F3N2O4/c1-2-14(5-9(10,11)12)8(18)13-4-3-6(15)7(16)17/h6,15H,2-5H2,1H3,(H,13,18)(H,16,17)/t6-/m0/s1.
What are the key properties of (2S)-4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxybutanoic acid?
(2S)-4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxybutanoic acid has a molecular weight of 272.22 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107839306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).