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

C14H19NO7 — CID 54273519

IUPACbenzyl N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]carbamate
SMILESO=C(N[C@@H](CO)C(=O)[C@H](O)[C@H](O)CO)OCc1ccccc1
InChIInChI=1S/C14H19NO7/c16-6-10(12(19)13(20)11(18)7-17)15-14(21)22-8-9-4-2-1-3-5-9/h1-5,10-11,13,16-18,20H,6-8H2,(H,15,21)/t10-,11+,13+/m0/s1
InChIKeyRLUQNWAAUQGQGZ-DMDPSCGWSA-N
MW313.31 g/mol
LogP-1.44
Rot. Bonds8

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

benzyl N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]carbamate (PubChem CID 54273519) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is benzyl N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]carbamate
PubChem CID54273519
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Namebenzyl N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]carbamate
SMILESO=C(N[C@@H](CO)C(=O)[C@H](O)[C@H](O)CO)OCc1ccccc1
InChIInChI=1S/C14H19NO7/c16-6-10(12(19)13(20)11(18)7-17)15-14(21)22-8-9-4-2-1-3-5-9/h1-5,10-11,13,16-18,20H,6-8H2,(H,15,21)/t10-,11+,13+/m0/s1
InChIKeyRLUQNWAAUQGQGZ-DMDPSCGWSA-N
XLogP-1.44
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-1.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
benzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate
CID 54238279
benzyl N-[1-[(1-hydrazinyl-3-hydroxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 165355789
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate
CID 174458411
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
2,3,4-trihydroxy-N-phenylmethoxybutanamide
CID 130149986
benzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
CID 71433377
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
methyl (2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14777794
benzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate
CID 58800085
[2-[1-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-2-methylpropan-2-yl]oxy-2-methylpropyl] (2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 154146913

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]carbamate (CID 54273519) is benzyl N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]carbamate is O=C(N[C@@H](CO)C(=O)[C@H](O)[C@H](O)CO)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]carbamate?
The InChIKey is RLUQNWAAUQGQGZ-DMDPSCGWSA-N. The full InChI is InChI=1S/C14H19NO7/c16-6-10(12(19)13(20)11(18)7-17)15-14(21)22-8-9-4-2-1-3-5-9/h1-5,10-11,13,16-18,20H,6-8H2,(H,15,21)/t10-,11+,13+/m0/s1.
What are the key properties of benzyl N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]carbamate?
benzyl N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]carbamate has a molecular weight of 313.31 g/mol, XLogP of -1.44, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]carbamate is sourced from PubChem (CID 54273519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).