2-[[(2S)-2-amino-4-methylpentanoyl]-propylamino]acetic acid;2,2,2-trifluoroacetic acid

C13H23F3N2O5 — CID 88669527

IUPAC2-[[(2S)-2-amino-4-methylpentanoyl]-propylamino]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCCN(CC(=O)O)C(=O)[C@@H](N)CC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C11H22N2O3.C2HF3O2/c1-4-5-13(7-10(14)15)11(16)9(12)6-8(2)3;3-2(4,5)1(6)7/h8-9H,4-7,12H2,1-3H3,(H,14,15);(H,6,7)/t9-;/m0./s1
InChIKeySNEDYORCUWYGKX-FVGYRXGTSA-N
MW344.33 g/mol
LogP1.32
Rot. Bonds7

About 2-[[(2S)-2-amino-4-methylpentanoyl]-propylamino]acetic acid;2,2,2-trifluoroacetic acid

2-[[(2S)-2-amino-4-methylpentanoyl]-propylamino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 88669527) has the molecular formula C13H23F3N2O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-4-methylpentanoyl]-propylamino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-4-methylpentanoyl]-propylamino]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID88669527
Molecular FormulaC13H23F3N2O5
Molecular Weight344.33 g/mol
Exact Mass344.16
IUPAC Name2-[[(2S)-2-amino-4-methylpentanoyl]-propylamino]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCCN(CC(=O)O)C(=O)[C@@H](N)CC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C11H22N2O3.C2HF3O2/c1-4-5-13(7-10(14)15)11(16)9(12)6-8(2)3;3-2(4,5)1(6)7/h8-9H,4-7,12H2,1-3H3,(H,14,15);(H,6,7)/t9-;/m0./s1
InChIKeySNEDYORCUWYGKX-FVGYRXGTSA-N
XLogP1.32
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-4-methylpentanoyl]-propylamino]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(2S)-2-amino-4-methylpentanoyl]-propylamino]acetic acid;2,2,2-trifluoroacetic acid (CID 88669527) is 2-[[(2S)-2-amino-4-methylpentanoyl]-propylamino]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-4-methylpentanoyl]-propylamino]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(2S)-2-amino-4-methylpentanoyl]-propylamino]acetic acid;2,2,2-trifluoroacetic acid is CCCN(CC(=O)O)C(=O)[C@@H](N)CC(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(2S)-2-amino-4-methylpentanoyl]-propylamino]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SNEDYORCUWYGKX-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H22N2O3.C2HF3O2/c1-4-5-13(7-10(14)15)11(16)9(12)6-8(2)3;3-2(4,5)1(6)7/h8-9H,4-7,12H2,1-3H3,(H,14,15);(H,6,7)/t9-;/m0./s1.
What are the key properties of 2-[[(2S)-2-amino-4-methylpentanoyl]-propylamino]acetic acid;2,2,2-trifluoroacetic acid?
2-[[(2S)-2-amino-4-methylpentanoyl]-propylamino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 344.33 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-4-methylpentanoyl]-propylamino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 88669527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).