(2S)-2-[[(2R)-2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoic acid

C13H21F3N2O5 — CID 101260194

IUPAC(2S)-2-[[(2R)-2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoic acid
SMILESCCOC(=O)CNC[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(F)(F)F
InChIInChI=1S/C13H21F3N2O5/c1-4-23-9(19)6-17-5-8(13(14,15)16)11(20)18-10(7(2)3)12(21)22/h7-8,10,17H,4-6H2,1-3H3,(H,18,20)(H,21,22)/t8-,10+/m1/s1
InChIKeyCCPKGVZCLUSWNY-SCZZXKLOSA-N
MW342.31 g/mol
LogP0.54
Rot. Bonds9

About (2S)-2-[[(2R)-2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R)-2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoic acid (PubChem CID 101260194) has the molecular formula C13H21F3N2O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoic acid
PubChem CID101260194
Molecular FormulaC13H21F3N2O5
Molecular Weight342.31 g/mol
Exact Mass342.14
IUPAC Name(2S)-2-[[(2R)-2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoic acid
SMILESCCOC(=O)CNC[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(F)(F)F
InChIInChI=1S/C13H21F3N2O5/c1-4-23-9(19)6-17-5-8(13(14,15)16)11(20)18-10(7(2)3)12(21)22/h7-8,10,17H,4-6H2,1-3H3,(H,18,20)(H,21,22)/t8-,10+/m1/s1
InChIKeyCCPKGVZCLUSWNY-SCZZXKLOSA-N
XLogP0.54
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoic acid (CID 101260194) is (2S)-2-[[(2R)-2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoic acid is CCOC(=O)CNC[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is CCPKGVZCLUSWNY-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H21F3N2O5/c1-4-23-9(19)6-17-5-8(13(14,15)16)11(20)18-10(7(2)3)12(21)22/h7-8,10,17H,4-6H2,1-3H3,(H,18,20)(H,21,22)/t8-,10+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2R)-2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 342.31 g/mol, XLogP of 0.54, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 101260194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).