methyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate;2,2,2-trifluoroacetic acid

C10H16F3N3O6 — CID 86735587

IUPACmethyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CNC(=O)[C@H](C)NC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C8H15N3O4.C2HF3O2/c1-5(11-6(12)3-9)8(14)10-4-7(13)15-2;3-2(4,5)1(6)7/h5H,3-4,9H2,1-2H3,(H,10,14)(H,11,12);(H,6,7)/t5-;/m0./s1
InChIKeyXZKKRKCYSDIECD-JEDNCBNOSA-N
MW331.25 g/mol
LogP-1.63
Rot. Bonds5

About methyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate;2,2,2-trifluoroacetic acid

methyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate;2,2,2-trifluoroacetic acid (PubChem CID 86735587) has the molecular formula C10H16F3N3O6 and a molecular weight of 331.25 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate;2,2,2-trifluoroacetic acid
PubChem CID86735587
Molecular FormulaC10H16F3N3O6
Molecular Weight331.25 g/mol
Exact Mass331.10
IUPAC Namemethyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CNC(=O)[C@H](C)NC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C8H15N3O4.C2HF3O2/c1-5(11-6(12)3-9)8(14)10-4-7(13)15-2;3-2(4,5)1(6)7/h5H,3-4,9H2,1-2H3,(H,10,14)(H,11,12);(H,6,7)/t5-;/m0./s1
InChIKeyXZKKRKCYSDIECD-JEDNCBNOSA-N
XLogP-1.63
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate;2,2,2-trifluoroacetic acid (CID 86735587) is methyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate;2,2,2-trifluoroacetic acid is COC(=O)CNC(=O)[C@H](C)NC(=O)CN.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is XZKKRKCYSDIECD-JEDNCBNOSA-N. The full InChI is InChI=1S/C8H15N3O4.C2HF3O2/c1-5(11-6(12)3-9)8(14)10-4-7(13)15-2;3-2(4,5)1(6)7/h5H,3-4,9H2,1-2H3,(H,10,14)(H,11,12);(H,6,7)/t5-;/m0./s1.
What are the key properties of methyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate;2,2,2-trifluoroacetic acid?
methyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 331.25 g/mol, XLogP of -1.63, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86735587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).