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

C19H34N2O10 — CID 59841381

IUPACmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]acetate
SMILESCOC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H]1OC(CNC(=O)OC(C)(C)C)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C19H34N2O10/c1-18(2,3)30-16(26)20-8-9-11(22)12(23)13(24)14(29-9)10(15(25)28-7)21-17(27)31-19(4,5)6/h9-14,22-24H,8H2,1-7H3,(H,20,26)(H,21,27)/t9?,10-,11+,12+,13?,14-/m1/s1
InChIKeyKMNNUWCKTNZFQS-CSEAEOGESA-N
MW450.49 g/mol
LogP-0.57
Rot. Bonds5

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

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]acetate (PubChem CID 59841381) has the molecular formula C19H34N2O10 and a molecular weight of 450.49 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]acetate
PubChem CID59841381
Molecular FormulaC19H34N2O10
Molecular Weight450.49 g/mol
Exact Mass450.22
IUPAC Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]acetate
SMILESCOC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H]1OC(CNC(=O)OC(C)(C)C)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C19H34N2O10/c1-18(2,3)30-16(26)20-8-9-11(22)12(23)13(24)14(29-9)10(15(25)28-7)21-17(27)31-19(4,5)6/h9-14,22-24H,8H2,1-7H3,(H,20,26)(H,21,27)/t9?,10-,11+,12+,13?,14-/m1/s1
InChIKeyKMNNUWCKTNZFQS-CSEAEOGESA-N
XLogP-0.57
TPSA172.88 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Related Compounds

2-{{2-[6-(4-{2-[2-(2-Ethoxy-ethoxy)-ethoxy]-ethoxy}-butoxymethyl)-3,4,5-trihydroxy-tetrahydro-pyran-2-yl]-acetyl}-[1-(methoxycarbonylmethyl-carbamoyl)-ethyl]-amino}-pentanedioic acid
CID 44314839
[(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-2-[[(2R,3S,4R,5R)-3-hydroxy-5-[[(3R)-3-hydroxyhexadecanoyl]amino]-4-[(3R)-3-hydroxyhexadecanoyl]oxy-6-oxooxan-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxohexadecan-3-yl] octacosanoate
CID 11768479
2-{[1-(Methoxycarbonylmethyl-carbamoyl)-ethyl]-[2-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-acetyl]-amino}-pentanedioic acid
CID 44314810
[(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-2-[[(2R,3S,4R,5R)-3-hydroxy-5-[[(3R)-3-hydroxyhexadecanoyl]amino]-4-[(3R)-3-hydroxyhexadecanoyl]oxy-6-oxooxan-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxohexadecan-3-yl] 27-hydroxyoctacosanoate
CID 44435587
[(2R,3R,4R,5S,6R)-5-hydroxy-2-[[(2R,3S,4R,5R)-3-hydroxy-5-[[(3R)-3-hydroxyhexadecanoyl]amino]-4-[(3R)-3-hydroxyhexadecanoyl]oxy-6-oxooxan-2-yl]methoxy]-6-(hydroxymethyl)-3-[[(3R)-3-tetradecanoyloxyhexadecanoyl]amino]oxan-4-yl] (3R)-3-hydroxyhexadecanoate
CID 44435588
4-Carbamoyl-2-[2-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-acetylamino]-butyric acid
CID 44285932
2-[2-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-acetylamino]-pentanedioic acid
CID 44285933
6-Amino-2-[2-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-acetylamino]-hexanoic acid
CID 44286241
2-[2-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-acetylamino]-succinic acid
CID 44286390
(2R)-2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanedioic acid
CID 44286451
2-[[2-[Carboxymethyl(tetradecanoyl)amino]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]amino]acetic acid
CID 44314747
2-[[2-[Carboxymethyl(hexanoyl)amino]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]amino]acetic acid
CID 44314781

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]acetate?
The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]acetate (CID 59841381) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]acetate.
What is the SMILES notation for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]acetate?
The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]acetate is COC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H]1OC(CNC(=O)OC(C)(C)C)[C@H](O)[C@H](O)C1O.
What is the InChIKey of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]acetate?
The InChIKey is KMNNUWCKTNZFQS-CSEAEOGESA-N. The full InChI is InChI=1S/C19H34N2O10/c1-18(2,3)30-16(26)20-8-9-11(22)12(23)13(24)14(29-9)10(15(25)28-7)21-17(27)31-19(4,5)6/h9-14,22-24H,8H2,1-7H3,(H,20,26)(H,21,27)/t9?,10-,11+,12+,13?,14-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]acetate?
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]acetate has a molecular weight of 450.49 g/mol, XLogP of -0.57, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]acetate is sourced from PubChem (CID 59841381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).