(3S)-5-methyl-3-[[[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]methyl]hexanoic acid

C13H17F3N2O4 — CID 126838971

IUPAC(3S)-5-methyl-3-[[[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)c1ncoc1C(F)(F)F)CC(=O)O
InChIInChI=1S/C13H17F3N2O4/c1-7(2)3-8(4-9(19)20)5-17-12(21)10-11(13(14,15)16)22-6-18-10/h6-8H,3-5H2,1-2H3,(H,17,21)(H,19,20)/t8-/m0/s1
InChIKeyGLAYYCCMJZEGNW-QMMMGPOBSA-N
MW322.28 g/mol
LogP2.56
Rot. Bonds7

About (3S)-5-methyl-3-[[[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]methyl]hexanoic acid

(3S)-5-methyl-3-[[[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]methyl]hexanoic acid (PubChem CID 126838971) has the molecular formula C13H17F3N2O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is (3S)-5-methyl-3-[[[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[[[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]methyl]hexanoic acid
PubChem CID126838971
Molecular FormulaC13H17F3N2O4
Molecular Weight322.28 g/mol
Exact Mass322.11
IUPAC Name(3S)-5-methyl-3-[[[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)c1ncoc1C(F)(F)F)CC(=O)O
InChIInChI=1S/C13H17F3N2O4/c1-7(2)3-8(4-9(19)20)5-17-12(21)10-11(13(14,15)16)22-6-18-10/h6-8H,3-5H2,1-2H3,(H,17,21)(H,19,20)/t8-/m0/s1
InChIKeyGLAYYCCMJZEGNW-QMMMGPOBSA-N
XLogP2.56
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-[(5-methyl-1,3-oxazole-4-carbonyl)amino]pentanoate
CID 75441942
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 137978436
N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 138035485
(3S,4S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949128
(3S,4S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949129
N-(3-ethoxy-2,2-diethylcyclobutyl)-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 122153301
N-[(1R,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 125535055
N-[(1S,3S)-3-ethoxy-2,2-diethylcyclobutyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 125535056
N-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 125535057
N-[(1R,3S)-3-ethoxy-2,2-diethylcyclobutyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 125535058
2-[[5-(Trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid
CID 126838972
3-[1-[5-(Trifluoromethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 126838973

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[[[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]methyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[[[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]methyl]hexanoic acid (CID 126838971) is (3S)-5-methyl-3-[[[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]methyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[[[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]methyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[[[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]methyl]hexanoic acid is CC(C)C[C@H](CNC(=O)c1ncoc1C(F)(F)F)CC(=O)O.
What is the InChIKey of (3S)-5-methyl-3-[[[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]methyl]hexanoic acid?
The InChIKey is GLAYYCCMJZEGNW-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17F3N2O4/c1-7(2)3-8(4-9(19)20)5-17-12(21)10-11(13(14,15)16)22-6-18-10/h6-8H,3-5H2,1-2H3,(H,17,21)(H,19,20)/t8-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[[[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]methyl]hexanoic acid?
(3S)-5-methyl-3-[[[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]methyl]hexanoic acid has a molecular weight of 322.28 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[[[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]methyl]hexanoic acid is sourced from PubChem (CID 126838971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).