(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(3,3,3-trifluoropropanoylamino)pentanoic acid

C12H18F3NO5 — CID 106931645

IUPAC(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(3,3,3-trifluoropropanoylamino)pentanoic acid
SMILESCC(C)(C)OC(=O)CC[C@@H](NC(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C12H18F3NO5/c1-11(2,3)21-9(18)5-4-7(10(19)20)16-8(17)6-12(13,14)15/h7H,4-6H2,1-3H3,(H,16,17)(H,19,20)/t7-/m1/s1
InChIKeyUGWAXMPPVVXRON-SSDOTTSWSA-N
MW313.27 g/mol
LogP1.63
Rot. Bonds6

About (2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(3,3,3-trifluoropropanoylamino)pentanoic acid

(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(3,3,3-trifluoropropanoylamino)pentanoic acid (PubChem CID 106931645) has the molecular formula C12H18F3NO5 and a molecular weight of 313.27 g/mol. Its IUPAC name is (2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(3,3,3-trifluoropropanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(3,3,3-trifluoropropanoylamino)pentanoic acid
PubChem CID106931645
Molecular FormulaC12H18F3NO5
Molecular Weight313.27 g/mol
Exact Mass313.11
IUPAC Name(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(3,3,3-trifluoropropanoylamino)pentanoic acid
SMILESCC(C)(C)OC(=O)CC[C@@H](NC(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C12H18F3NO5/c1-11(2,3)21-9(18)5-4-7(10(19)20)16-8(17)6-12(13,14)15/h7H,4-6H2,1-3H3,(H,16,17)(H,19,20)/t7-/m1/s1
InChIKeyUGWAXMPPVVXRON-SSDOTTSWSA-N
XLogP1.63
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(3,3,3-trifluoropropanoylamino)pentanoic acid with MolForge

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Related Compounds

(2S)-2-{[(tert-butoxy)carbonyl]amino}pentanedioic acid
CID 2724758
2-{[(Tert-butoxy)carbonyl]amino}pentanedioic acid
CID 433622
(S)-2-((tert-butoxycarbonyl)amino)-5-methoxy-5-oxopentanoic acid
CID 7018756
(2S)-5-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
CID 6993432
Boc-D-Glu-OMe
CID 7018752
(2R)-2-{[(tert-butoxy)carbonyl]amino}pentanedioic acid
CID 7019046
(4S)-5-(tert-butoxy)-4-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
CID 6993444
(4R)-5-(tert-butoxy)-4-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
CID 7018746
(4S)-4-(((tert-butoxy)carbonyl)amino)-5-methoxy-5-oxopentanoic acid
CID 7018754
Ac-Glu(OtBu)-OH
CID 7019606
(2S)-2-(2,2-dimethylpropanoylamino)pentanedioic acid
CID 9871934
N-(Perfluorobutanoyl)glutamic acid 1-ethyl ester
CID 138395061

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(3,3,3-trifluoropropanoylamino)pentanoic acid?
The IUPAC name of (2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(3,3,3-trifluoropropanoylamino)pentanoic acid (CID 106931645) is (2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(3,3,3-trifluoropropanoylamino)pentanoic acid.
What is the SMILES notation for (2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(3,3,3-trifluoropropanoylamino)pentanoic acid?
The canonical SMILES for (2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(3,3,3-trifluoropropanoylamino)pentanoic acid is CC(C)(C)OC(=O)CC[C@@H](NC(=O)CC(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(3,3,3-trifluoropropanoylamino)pentanoic acid?
The InChIKey is UGWAXMPPVVXRON-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H18F3NO5/c1-11(2,3)21-9(18)5-4-7(10(19)20)16-8(17)6-12(13,14)15/h7H,4-6H2,1-3H3,(H,16,17)(H,19,20)/t7-/m1/s1.
What are the key properties of (2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(3,3,3-trifluoropropanoylamino)pentanoic acid?
(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(3,3,3-trifluoropropanoylamino)pentanoic acid has a molecular weight of 313.27 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(3,3,3-trifluoropropanoylamino)pentanoic acid is sourced from PubChem (CID 106931645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).