[(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C13H23NO9 — CID 95369557

IUPAC[(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H23NO9/c1-13(2,3)23-12(20)14-4-7(15)21-5-6-8(16)9(17)10(18)11(19)22-6/h6,8-11,16-19H,4-5H2,1-3H3,(H,14,20)/t6-,8+,9-,10+,11-/m0/s1
InChIKeyJCDVXIPESUHXEV-QXFVGKKJSA-N
MW337.33 g/mol
LogP-2.15
Rot. Bonds4

About [(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 95369557) has the molecular formula C13H23NO9 and a molecular weight of 337.33 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID95369557
Molecular FormulaC13H23NO9
Molecular Weight337.33 g/mol
Exact Mass337.14
IUPAC Name[(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H23NO9/c1-13(2,3)23-12(20)14-4-7(15)21-5-6-8(16)9(17)10(18)11(19)22-6/h6,8-11,16-19H,4-5H2,1-3H3,(H,14,20)/t6-,8+,9-,10+,11-/m0/s1
InChIKeyJCDVXIPESUHXEV-QXFVGKKJSA-N
XLogP-2.15
TPSA154.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 5-2.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate
CID 124939276
[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate
CID 124939275
[(2R,3S,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 139295368
methyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
CID 10399290
methyl [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
CID 10331746
6-[(2-methylpropan-2-yl)oxymethyl]oxane-2,3,4,5-tetrol
CID 90907126
tert-butyl N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 59779990
tert-butyl N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 59854312
[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate
CID 101360009
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dodecanoate
CID 10193765
tert-butyl N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate
CID 10860275
2-(hydrazinecarbonyloxy)ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 135302819

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 95369557) is [(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)(C)OC(=O)NCC(=O)OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is JCDVXIPESUHXEV-QXFVGKKJSA-N. The full InChI is InChI=1S/C13H23NO9/c1-13(2,3)23-12(20)14-4-7(15)21-5-6-8(16)9(17)10(18)11(19)22-6/h6,8-11,16-19H,4-5H2,1-3H3,(H,14,20)/t6-,8+,9-,10+,11-/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 337.33 g/mol, XLogP of -2.15, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 95369557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).