methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid

C14H25F3N2O5 — CID 57367831

IUPACmethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C12H24N2O3.C2HF3O2/c1-7(2)6-9(12(16)17-5)14-11(15)10(13)8(3)4;3-2(4,5)1(6)7/h7-10H,6,13H2,1-5H3,(H,14,15);(H,6,7)/t9-,10-;/m0./s1
InChIKeyRXEZXKICEQCJFU-IYPAPVHQSA-N
MW358.36 g/mol
LogP1.31
Rot. Bonds6

About methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid

methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid (PubChem CID 57367831) has the molecular formula C14H25F3N2O5 and a molecular weight of 358.36 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
PubChem CID57367831
Molecular FormulaC14H25F3N2O5
Molecular Weight358.36 g/mol
Exact Mass358.17
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C12H24N2O3.C2HF3O2/c1-7(2)6-9(12(16)17-5)14-11(15)10(13)8(3)4;3-2(4,5)1(6)7/h7-10H,6,13H2,1-5H3,(H,14,15);(H,6,7)/t9-,10-;/m0./s1
InChIKeyRXEZXKICEQCJFU-IYPAPVHQSA-N
XLogP1.31
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid (CID 57367831) is methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid?
The InChIKey is RXEZXKICEQCJFU-IYPAPVHQSA-N. The full InChI is InChI=1S/C12H24N2O3.C2HF3O2/c1-7(2)6-9(12(16)17-5)14-11(15)10(13)8(3)4;3-2(4,5)1(6)7/h7-10H,6,13H2,1-5H3,(H,14,15);(H,6,7)/t9-,10-;/m0./s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid?
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid has a molecular weight of 358.36 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57367831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).