(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoic acid

C12H19F3N2O4 — CID 71371637

IUPAC(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C)C(=O)O
InChIInChI=1S/C12H19F3N2O4/c1-5(2)7(17-11(21)12(13,14)15)9(18)16-8(6(3)4)10(19)20/h5-8H,1-4H3,(H,16,18)(H,17,21)(H,19,20)/t7-,8-/m0/s1
InChIKeyYITQNRUXEVUCTE-YUMQZZPRSA-N
MW312.29 g/mol
LogP0.91
Rot. Bonds6

About (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoic acid

(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoic acid (PubChem CID 71371637) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoic acid
PubChem CID71371637
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C)C(=O)O
InChIInChI=1S/C12H19F3N2O4/c1-5(2)7(17-11(21)12(13,14)15)9(18)16-8(6(3)4)10(19)20/h5-8H,1-4H3,(H,16,18)(H,17,21)(H,19,20)/t7-,8-/m0/s1
InChIKeyYITQNRUXEVUCTE-YUMQZZPRSA-N
XLogP0.91
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoic acid (CID 71371637) is (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoic acid is CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoic acid?
The InChIKey is YITQNRUXEVUCTE-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-5(2)7(17-11(21)12(13,14)15)9(18)16-8(6(3)4)10(19)20/h5-8H,1-4H3,(H,16,18)(H,17,21)(H,19,20)/t7-,8-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoic acid has a molecular weight of 312.29 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoic acid is sourced from PubChem (CID 71371637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).