benzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate

C15H21NO7 — CID 54238279

IUPACbenzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate
SMILESO=C(CN[C@@H](CO)C(=O)[C@@H](O)[C@H](O)CO)OCc1ccccc1
InChIInChI=1S/C15H21NO7/c17-7-11(14(21)15(22)12(19)8-18)16-6-13(20)23-9-10-4-2-1-3-5-10/h1-5,11-12,15-19,22H,6-9H2/t11-,12+,15-/m0/s1
InChIKeyQODHVEKAGOVLLX-ZOWXZIJZSA-N
MW327.33 g/mol
LogP-2.04
Rot. Bonds10

About benzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate

benzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate (PubChem CID 54238279) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is benzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate
PubChem CID54238279
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Namebenzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate
SMILESO=C(CN[C@@H](CO)C(=O)[C@@H](O)[C@H](O)CO)OCc1ccccc1
InChIInChI=1S/C15H21NO7/c17-7-11(14(21)15(22)12(19)8-18)16-6-13(20)23-9-10-4-2-1-3-5-10/h1-5,11-12,15-19,22H,6-9H2/t11-,12+,15-/m0/s1
InChIKeyQODHVEKAGOVLLX-ZOWXZIJZSA-N
XLogP-2.04
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 5-2.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze benzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate with MolForge

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Related Compounds

benzyl N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]carbamate
CID 54273519
(2S)-4-hydroxy-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid
CID 166706316
2,3,4-trihydroxy-N-phenylmethoxybutanamide
CID 130149986
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate
CID 22910332
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
benzyl (2R)-2-(ethylamino)-3-hydroxypropanoate
CID 154332295
benzyl 3-hydroxybutanoate
CID 562226
(2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid
CID 101371035
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate
CID 146569172
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate?
The IUPAC name of benzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate (CID 54238279) is benzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate?
The canonical SMILES for benzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate is O=C(CN[C@@H](CO)C(=O)[C@@H](O)[C@H](O)CO)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate?
The InChIKey is QODHVEKAGOVLLX-ZOWXZIJZSA-N. The full InChI is InChI=1S/C15H21NO7/c17-7-11(14(21)15(22)12(19)8-18)16-6-13(20)23-9-10-4-2-1-3-5-10/h1-5,11-12,15-19,22H,6-9H2/t11-,12+,15-/m0/s1.
What are the key properties of benzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate?
benzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate has a molecular weight of 327.33 g/mol, XLogP of -2.04, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate is sourced from PubChem (CID 54238279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).