(2S)-2-hydroxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid

C12H18F3NO4 — CID 107834559

IUPAC(2S)-2-hydroxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO4/c13-12(14,15)8-3-1-7(2-4-8)10(18)16-6-5-9(17)11(19)20/h7-9,17H,1-6H2,(H,16,18)(H,19,20)/t7?,8?,9-/m0/s1
InChIKeySNQJNAXHBKPBKG-HACHORDNSA-N
MW297.27 g/mol
LogP1.31
Rot. Bonds5

About (2S)-2-hydroxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid

(2S)-2-hydroxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid (PubChem CID 107834559) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
PubChem CID107834559
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name(2S)-2-hydroxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO4/c13-12(14,15)8-3-1-7(2-4-8)10(18)16-6-5-9(17)11(19)20/h7-9,17H,1-6H2,(H,16,18)(H,19,20)/t7?,8?,9-/m0/s1
InChIKeySNQJNAXHBKPBKG-HACHORDNSA-N
XLogP1.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 107832364
(2S)-4-(cycloheptanecarbonylamino)-2-hydroxybutanoic acid
CID 107834810
N-(4-aminopentyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106122324
(2S)-4-[[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]-2-hydroxybutanoic acid
CID 107833948
4-[[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]-2-hydroxybutanoic acid
CID 107831751
3-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 113481426
2-hydroxy-4-[(2-methylpiperidine-4-carbonyl)amino]butanoic acid
CID 114006821
4-(2,3-dihydro-1H-indene-2-carbonylamino)-2-hydroxybutanoic acid
CID 107832373
(2S)-4-(2,3-dihydro-1H-indene-2-carbonylamino)-2-hydroxybutanoic acid
CID 107834568
3-methoxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 103152990
(2S)-4-[(1-acetylpiperidine-3-carbonyl)amino]-2-hydroxybutanoic acid
CID 107834670
N-(3-hydroxy-4-methylpentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 111461165

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid (CID 107834559) is (2S)-2-hydroxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid is O=C(NCC[C@H](O)C(=O)O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of (2S)-2-hydroxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
The InChIKey is SNQJNAXHBKPBKG-HACHORDNSA-N. The full InChI is InChI=1S/C12H18F3NO4/c13-12(14,15)8-3-1-7(2-4-8)10(18)16-6-5-9(17)11(19)20/h7-9,17H,1-6H2,(H,16,18)(H,19,20)/t7?,8?,9-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
(2S)-2-hydroxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid has a molecular weight of 297.27 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 107834559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).