methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid

C12H21F3N2O5 — CID 86671347

IUPACmethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C10H20N2O3.C2HF3O2/c1-6(2)7(8(13)15-5)12-9(14)10(3,4)11;3-2(4,5)1(6)7/h6-7H,11H2,1-5H3,(H,12,14);(H,6,7)/t7-;/m0./s1
InChIKeyMBSKXDWGBWXKDG-FJXQXJEOSA-N
MW330.30 g/mol
LogP0.67
Rot. Bonds4

About methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid

methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid (PubChem CID 86671347) has the molecular formula C12H21F3N2O5 and a molecular weight of 330.30 g/mol. Its IUPAC name is methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid
PubChem CID86671347
Molecular FormulaC12H21F3N2O5
Molecular Weight330.30 g/mol
Exact Mass330.14
IUPAC Namemethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C10H20N2O3.C2HF3O2/c1-6(2)7(8(13)15-5)12-9(14)10(3,4)11;3-2(4,5)1(6)7/h6-7H,11H2,1-5H3,(H,12,14);(H,6,7)/t7-;/m0./s1
InChIKeyMBSKXDWGBWXKDG-FJXQXJEOSA-N
XLogP0.67
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid (CID 86671347) is methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid is COC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid?
The InChIKey is MBSKXDWGBWXKDG-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H20N2O3.C2HF3O2/c1-6(2)7(8(13)15-5)12-9(14)10(3,4)11;3-2(4,5)1(6)7/h6-7H,11H2,1-5H3,(H,12,14);(H,6,7)/t7-;/m0./s1.
What are the key properties of methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid?
methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 330.30 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86671347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).