benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C13H14F3NO4 — CID 18639965

IUPACbenzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESO=C(OCc1ccccc1)[C@H](CCO)NC(=O)C(F)(F)F
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)12(20)17-10(6-7-18)11(19)21-8-9-4-2-1-3-5-9/h1-5,10,18H,6-8H2,(H,17,20)/t10-/m0/s1
InChIKeyGROWNGOJUOIBLP-JTQLQIEISA-N
MW305.25 g/mol
LogP1.16
Rot. Bonds6

About benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate

benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 18639965) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID18639965
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Namebenzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESO=C(OCc1ccccc1)[C@H](CCO)NC(=O)C(F)(F)F
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)12(20)17-10(6-7-18)11(19)21-8-9-4-2-1-3-5-9/h1-5,10,18H,6-8H2,(H,17,20)/t10-/m0/s1
InChIKeyGROWNGOJUOIBLP-JTQLQIEISA-N
XLogP1.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 86612160
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)-4-hydroxy-2-(propylamino)butanoate;hydrochloride
CID 172732914
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
propyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11347207
methyl 4-hydroxy-2-[(2-methyl-2-phenylpropanoyl)amino]butanoate
CID 171833084
(2S)-2-amino-4-(phenylmethoxycarbonylamino)butanoic acid;methyl (2S)-4-amino-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 91301215
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 58757569
benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 11388025
(2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14390812
(2S)-4-hydroxy-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid
CID 166706316

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 18639965) is benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate is O=C(OCc1ccccc1)[C@H](CCO)NC(=O)C(F)(F)F.
What is the InChIKey of benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is GROWNGOJUOIBLP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14F3NO4/c14-13(15,16)12(20)17-10(6-7-18)11(19)21-8-9-4-2-1-3-5-9/h1-5,10,18H,6-8H2,(H,17,20)/t10-/m0/s1.
What are the key properties of benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 305.25 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 18639965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).