(4S)-5-(2,2-dimethylpropoxy)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

C12H18F3NO5 — CID 71408395

IUPAC(4S)-5-(2,2-dimethylpropoxy)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESCC(C)(C)COC(=O)[C@H](CCC(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C12H18F3NO5/c1-11(2,3)6-21-9(19)7(4-5-8(17)18)16-10(20)12(13,14)15/h7H,4-6H2,1-3H3,(H,16,20)(H,17,18)/t7-/m0/s1
InChIKeyYMDWPJCZWCIPRM-ZETCQYMHSA-N
MW313.27 g/mol
LogP1.49
Rot. Bonds6

About (4S)-5-(2,2-dimethylpropoxy)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

(4S)-5-(2,2-dimethylpropoxy)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (PubChem CID 71408395) has the molecular formula C12H18F3NO5 and a molecular weight of 313.27 g/mol. Its IUPAC name is (4S)-5-(2,2-dimethylpropoxy)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-(2,2-dimethylpropoxy)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
PubChem CID71408395
Molecular FormulaC12H18F3NO5
Molecular Weight313.27 g/mol
Exact Mass313.11
IUPAC Name(4S)-5-(2,2-dimethylpropoxy)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESCC(C)(C)COC(=O)[C@H](CCC(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C12H18F3NO5/c1-11(2,3)6-21-9(19)7(4-5-8(17)18)16-10(20)12(13,14)15/h7H,4-6H2,1-3H3,(H,16,20)(H,17,18)/t7-/m0/s1
InChIKeyYMDWPJCZWCIPRM-ZETCQYMHSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(2,2-dimethylpropoxy)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The IUPAC name of (4S)-5-(2,2-dimethylpropoxy)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (CID 71408395) is (4S)-5-(2,2-dimethylpropoxy)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-5-(2,2-dimethylpropoxy)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The canonical SMILES for (4S)-5-(2,2-dimethylpropoxy)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is CC(C)(C)COC(=O)[C@H](CCC(=O)O)NC(=O)C(F)(F)F.
What is the InChIKey of (4S)-5-(2,2-dimethylpropoxy)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The InChIKey is YMDWPJCZWCIPRM-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H18F3NO5/c1-11(2,3)6-21-9(19)7(4-5-8(17)18)16-10(20)12(13,14)15/h7H,4-6H2,1-3H3,(H,16,20)(H,17,18)/t7-/m0/s1.
What are the key properties of (4S)-5-(2,2-dimethylpropoxy)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
(4S)-5-(2,2-dimethylpropoxy)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid has a molecular weight of 313.27 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(2,2-dimethylpropoxy)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is sourced from PubChem (CID 71408395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).