(2S)-2-[[(3S)-3-amino-1,1,1-trifluorobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C13H23F3N2O4 — CID 89417716

IUPAC(2S)-2-[[(3S)-3-amino-1,1,1-trifluorobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESC[C@H](N)C(N[C@@H](CCC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F
InChIInChI=1S/C13H23F3N2O4/c1-7(17)10(13(14,15)16)18-8(11(20)21)5-6-9(19)22-12(2,3)4/h7-8,10,18H,5-6,17H2,1-4H3,(H,20,21)/t7-,8-,10?/m0/s1
InChIKeyQJDAQVHHUOFBDQ-JIBHNJPVSA-N
MW328.33 g/mol
LogP1.43
Rot. Bonds7

About (2S)-2-[[(3S)-3-amino-1,1,1-trifluorobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(2S)-2-[[(3S)-3-amino-1,1,1-trifluorobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 89417716) has the molecular formula C13H23F3N2O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is (2S)-2-[[(3S)-3-amino-1,1,1-trifluorobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-3-amino-1,1,1-trifluorobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID89417716
Molecular FormulaC13H23F3N2O4
Molecular Weight328.33 g/mol
Exact Mass328.16
IUPAC Name(2S)-2-[[(3S)-3-amino-1,1,1-trifluorobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESC[C@H](N)C(N[C@@H](CCC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F
InChIInChI=1S/C13H23F3N2O4/c1-7(17)10(13(14,15)16)18-8(11(20)21)5-6-9(19)22-12(2,3)4/h7-8,10,18H,5-6,17H2,1-4H3,(H,20,21)/t7-,8-,10?/m0/s1
InChIKeyQJDAQVHHUOFBDQ-JIBHNJPVSA-N
XLogP1.43
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-3-amino-1,1,1-trifluorobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[(3S)-3-amino-1,1,1-trifluorobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 89417716) is (2S)-2-[[(3S)-3-amino-1,1,1-trifluorobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-3-amino-1,1,1-trifluorobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-3-amino-1,1,1-trifluorobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is C[C@H](N)C(N[C@@H](CCC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(3S)-3-amino-1,1,1-trifluorobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is QJDAQVHHUOFBDQ-JIBHNJPVSA-N. The full InChI is InChI=1S/C13H23F3N2O4/c1-7(17)10(13(14,15)16)18-8(11(20)21)5-6-9(19)22-12(2,3)4/h7-8,10,18H,5-6,17H2,1-4H3,(H,20,21)/t7-,8-,10?/m0/s1.
What are the key properties of (2S)-2-[[(3S)-3-amino-1,1,1-trifluorobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(2S)-2-[[(3S)-3-amino-1,1,1-trifluorobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 328.33 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-3-amino-1,1,1-trifluorobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 89417716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).