benzyl 2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;2,2,2-trifluoroacetic acid

C18H24F3N3O8 — CID 174584239

IUPACbenzyl 2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;2,2,2-trifluoroacetic acid
SMILESCC(O)C(NC(=O)CN)C(=O)NC(CO)C(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O6.C2HF3O2/c1-10(21)14(19-13(22)7-17)15(23)18-12(8-20)16(24)25-9-11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-6,10,12,14,20-21H,7-9,17H2,1H3,(H,18,23)(H,19,22);(H,6,7)
InChIKeyLVGNLNVGDWGJOK-UHFFFAOYSA-N
MW467.40 g/mol
LogP-1.34
Rot. Bonds9

About benzyl 2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;2,2,2-trifluoroacetic acid

benzyl 2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;2,2,2-trifluoroacetic acid (PubChem CID 174584239) has the molecular formula C18H24F3N3O8 and a molecular weight of 467.40 g/mol. Its IUPAC name is benzyl 2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl 2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;2,2,2-trifluoroacetic acid
PubChem CID174584239
Molecular FormulaC18H24F3N3O8
Molecular Weight467.40 g/mol
Exact Mass467.15
IUPAC Namebenzyl 2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;2,2,2-trifluoroacetic acid
SMILESCC(O)C(NC(=O)CN)C(=O)NC(CO)C(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O6.C2HF3O2/c1-10(21)14(19-13(22)7-17)15(23)18-12(8-20)16(24)25-9-11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-6,10,12,14,20-21H,7-9,17H2,1H3,(H,18,23)(H,19,22);(H,6,7)
InChIKeyLVGNLNVGDWGJOK-UHFFFAOYSA-N
XLogP-1.34
TPSA188.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.40
LogP ≤ 5-1.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze benzyl 2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

benzyl (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 67381569
benzyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 92643262
(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 124713083
benzyl 3-hydroxy-2-(3-hydroxybutanoylamino)propanoate
CID 143560110
benzyl (2S)-2-[[(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 124524953
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18491369
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18485075
2-aminoacetamide;benzyl 3-hydroxy-2-(propanoylamino)propanoate
CID 143560156
(4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 44784119
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
benzyl N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 4248502
tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 102009999

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl 2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;2,2,2-trifluoroacetic acid (CID 174584239) is benzyl 2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl 2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl 2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;2,2,2-trifluoroacetic acid is CC(O)C(NC(=O)CN)C(=O)NC(CO)C(=O)OCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl 2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is LVGNLNVGDWGJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6.C2HF3O2/c1-10(21)14(19-13(22)7-17)15(23)18-12(8-20)16(24)25-9-11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-6,10,12,14,20-21H,7-9,17H2,1H3,(H,18,23)(H,19,22);(H,6,7).
What are the key properties of benzyl 2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;2,2,2-trifluoroacetic acid?
benzyl 2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 467.40 g/mol, XLogP of -1.34, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174584239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).