benzyl (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate

C18H22F3N3O7 — CID 67381569

IUPACbenzyl (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
SMILESC[C@@H](O)[C@H](NC(=O)CN)C(=O)N[C@@H](COC(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C18H22F3N3O7/c1-10(25)14(24-13(26)7-22)15(27)23-12(9-31-17(29)18(19,20)21)16(28)30-8-11-5-3-2-4-6-11/h2-6,10,12,14,25H,7-9,22H2,1H3,(H,23,27)(H,24,26)/t10-,12+,14+/m1/s1
InChIKeyOOKFOHICFNKUDQ-OSMZGAPFSA-N
MW449.38 g/mol
LogP-0.86
Rot. Bonds10

About benzyl (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate

benzyl (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate (PubChem CID 67381569) has the molecular formula C18H22F3N3O7 and a molecular weight of 449.38 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
PubChem CID67381569
Molecular FormulaC18H22F3N3O7
Molecular Weight449.38 g/mol
Exact Mass449.14
IUPAC Namebenzyl (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
SMILESC[C@@H](O)[C@H](NC(=O)CN)C(=O)N[C@@H](COC(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C18H22F3N3O7/c1-10(25)14(24-13(26)7-22)15(27)23-12(9-31-17(29)18(19,20)21)16(28)30-8-11-5-3-2-4-6-11/h2-6,10,12,14,25H,7-9,22H2,1H3,(H,23,27)(H,24,26)/t10-,12+,14+/m1/s1
InChIKeyOOKFOHICFNKUDQ-OSMZGAPFSA-N
XLogP-0.86
TPSA157.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;2,2,2-trifluoroacetic acid
CID 174584239
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 (2S)-2-[[(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 124524953
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18485075
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 102008398
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
2-amino-N-(1-phenylmethoxypropan-2-yl)acetamide
CID 119335277
benzyl N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 4248502
(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
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 (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The IUPAC name of benzyl (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate (CID 67381569) is benzyl (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate is C[C@@H](O)[C@H](NC(=O)CN)C(=O)N[C@@H](COC(=O)C(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The InChIKey is OOKFOHICFNKUDQ-OSMZGAPFSA-N. The full InChI is InChI=1S/C18H22F3N3O7/c1-10(25)14(24-13(26)7-22)15(27)23-12(9-31-17(29)18(19,20)21)16(28)30-8-11-5-3-2-4-6-11/h2-6,10,12,14,25H,7-9,22H2,1H3,(H,23,27)(H,24,26)/t10-,12+,14+/m1/s1.
What are the key properties of benzyl (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate?
benzyl (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate has a molecular weight of 449.38 g/mol, XLogP of -0.86, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate is sourced from PubChem (CID 67381569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).