methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid

C11H17F3N2O6 — CID 86671357

IUPACmethyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESC=CCOC[C@H](N)C(=O)NCC(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N2O4.C2HF3O2/c1-3-4-15-6-7(10)9(13)11-5-8(12)14-2;3-2(4,5)1(6)7/h3,7H,1,4-6,10H2,2H3,(H,11,13);(H,6,7)/t7-;/m0./s1
InChIKeySQKDGJMYHZYCLF-FJXQXJEOSA-N
MW330.26 g/mol
LogP-0.56
Rot. Bonds7

About methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid

methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid (PubChem CID 86671357) has the molecular formula C11H17F3N2O6 and a molecular weight of 330.26 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid
PubChem CID86671357
Molecular FormulaC11H17F3N2O6
Molecular Weight330.26 g/mol
Exact Mass330.10
IUPAC Namemethyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESC=CCOC[C@H](N)C(=O)NCC(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N2O4.C2HF3O2/c1-3-4-15-6-7(10)9(13)11-5-8(12)14-2;3-2(4,5)1(6)7/h3,7H,1,4-6,10H2,2H3,(H,11,13);(H,6,7)/t7-;/m0./s1
InChIKeySQKDGJMYHZYCLF-FJXQXJEOSA-N
XLogP-0.56
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid (CID 86671357) is methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid is C=CCOC[C@H](N)C(=O)NCC(=O)OC.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is SQKDGJMYHZYCLF-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H16N2O4.C2HF3O2/c1-3-4-15-6-7(10)9(13)11-5-8(12)14-2;3-2(4,5)1(6)7/h3,7H,1,4-6,10H2,2H3,(H,11,13);(H,6,7)/t7-;/m0./s1.
What are the key properties of methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid?
methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 330.26 g/mol, XLogP of -0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86671357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).