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

C10H16F3N3O6 — CID 88813030

IUPACmethyl 2-[2-[(2-aminoacetyl)amino]propanoylamino]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CNC(=O)C(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)
InChIKeyXZKKRKCYSDIECD-UHFFFAOYSA-N
MW331.25 g/mol
LogP-1.63
Rot. Bonds5

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

methyl 2-[2-[(2-aminoacetyl)amino]propanoylamino]acetate;2,2,2-trifluoroacetic acid (PubChem CID 88813030) has the molecular formula C10H16F3N3O6 and a molecular weight of 331.25 g/mol. Its IUPAC name is methyl 2-[2-[(2-aminoacetyl)amino]propanoylamino]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[2-[(2-aminoacetyl)amino]propanoylamino]acetate;2,2,2-trifluoroacetic acid
PubChem CID88813030
Molecular FormulaC10H16F3N3O6
Molecular Weight331.25 g/mol
Exact Mass331.10
IUPAC Namemethyl 2-[2-[(2-aminoacetyl)amino]propanoylamino]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CNC(=O)C(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)
InChIKeyXZKKRKCYSDIECD-UHFFFAOYSA-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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Related Compounds

methyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate
CID 54222962
methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22491961
(2S)-2-[[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 71443016
methyl 2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]acetate;dihydrochloride
CID 56602106
methyl 2-[(2-aminoacetyl)amino]acetate;hydrochloride
CID 13029724
(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoic acid
CID 44968172
2-[[4-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid
CID 18484799
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 91151209
methyl 2-[[2-[2-(decanoylamino)propanoylamino]acetyl]amino]acetate
CID 607811
2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid
CID 18490644
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18484839
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid
CID 175735933

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-aminoacetyl)amino]propanoylamino]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[2-[(2-aminoacetyl)amino]propanoylamino]acetate;2,2,2-trifluoroacetic acid (CID 88813030) is methyl 2-[2-[(2-aminoacetyl)amino]propanoylamino]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[2-[(2-aminoacetyl)amino]propanoylamino]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[2-[(2-aminoacetyl)amino]propanoylamino]acetate;2,2,2-trifluoroacetic acid is COC(=O)CNC(=O)C(C)NC(=O)CN.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[2-[(2-aminoacetyl)amino]propanoylamino]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is XZKKRKCYSDIECD-UHFFFAOYSA-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).
What are the key properties of methyl 2-[2-[(2-aminoacetyl)amino]propanoylamino]acetate;2,2,2-trifluoroacetic acid?
methyl 2-[2-[(2-aminoacetyl)amino]propanoylamino]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-[2-[(2-aminoacetyl)amino]propanoylamino]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 88813030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).