(2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid

C12H13F3N2O4 — CID 107835137

IUPAC(2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O4/c13-12(14,15)7-3-1-2-4-8(7)17-11(21)16-6-5-9(18)10(19)20/h1-4,9,18H,5-6H2,(H,19,20)(H2,16,17,21)/t9-/m0/s1
InChIKeyVFWQBSSTYMTRCK-VIFPVBQESA-N
MW306.24 g/mol
LogP1.66
Rot. Bonds5

About (2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid

(2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid (PubChem CID 107835137) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
PubChem CID107835137
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name(2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O4/c13-12(14,15)7-3-1-2-4-8(7)17-11(21)16-6-5-9(18)10(19)20/h1-4,9,18H,5-6H2,(H,19,20)(H2,16,17,21)/t9-/m0/s1
InChIKeyVFWQBSSTYMTRCK-VIFPVBQESA-N
XLogP1.66
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-tert-butylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840119
1-(3-hydroxy-4,4-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 90523655
(2S)-4-[(2-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114006714
2-hydroxy-4-(naphthalen-1-ylcarbamoylamino)butanoic acid
CID 107835055
2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid
CID 65219510
(2S)-2-hydroxy-4-[[2-(2-methoxyethyl)phenyl]carbamoylamino]butanoic acid
CID 107841438
4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxybutanoic acid
CID 107832350
1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 108887689
1-(2-hydroxy-3-phenylpropyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 56765329
(2S)-2-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
CID 107837911
4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114007198
1-(2-tert-butylphenyl)-3-(3-methylbutyl)urea
CID 47195294

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid (CID 107835137) is (2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid is O=C(NCC[C@H](O)C(=O)O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
The InChIKey is VFWQBSSTYMTRCK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13F3N2O4/c13-12(14,15)7-3-1-2-4-8(7)17-11(21)16-6-5-9(18)10(19)20/h1-4,9,18H,5-6H2,(H,19,20)(H2,16,17,21)/t9-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
(2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid has a molecular weight of 306.24 g/mol, XLogP of 1.66, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 107835137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).