methyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate

C22H33NO13 — CID 25227982

IUPACmethyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C(C)C
InChIInChI=1S/C22H33NO13/c1-10(2)17(22(30)31-8)23-21(29)20(36-15(7)28)19(35-14(6)27)18(34-13(5)26)16(33-12(4)25)9-32-11(3)24/h10,16-20H,9H2,1-8H3,(H,23,29)/t16-,17+,18-,19+,20-/m1/s1
InChIKeyBVOCXDDWPHURAX-UJMXGEILSA-N
MW519.50 g/mol
LogP-0.41
Rot. Bonds13

About methyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate (PubChem CID 25227982) has the molecular formula C22H33NO13 and a molecular weight of 519.50 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate
PubChem CID25227982
Molecular FormulaC22H33NO13
Molecular Weight519.50 g/mol
Exact Mass519.20
IUPAC Namemethyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C(C)C
InChIInChI=1S/C22H33NO13/c1-10(2)17(22(30)31-8)23-21(29)20(36-15(7)28)19(35-14(6)27)18(34-13(5)26)16(33-12(4)25)9-32-11(3)24/h10,16-20H,9H2,1-8H3,(H,23,29)/t16-,17+,18-,19+,20-/m1/s1
InChIKeyBVOCXDDWPHURAX-UJMXGEILSA-N
XLogP-0.41
TPSA186.90 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate with MolForge

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Related Compounds

methyl (2R)-2-acetamido-3-[[(2R)-3-methoxy-3-oxo-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]propyl]disulfanyl]propanoate
CID 25227985
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate
CID 101074456
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate
CID 11488665
[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate
CID 2817327
[(2S,3R,4R,5R)-2-acetamido-3,4,5,6-tetraacetyloxyhexyl] acetate
CID 14535598
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263
[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate
CID 89319583
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[2,3,4,5-tetraacetyloxy-6-(diethylamino)-6-oxohexyl] acetate
CID 4529853
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate
CID 89305174

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate (CID 25227982) is methyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate?
The InChIKey is BVOCXDDWPHURAX-UJMXGEILSA-N. The full InChI is InChI=1S/C22H33NO13/c1-10(2)17(22(30)31-8)23-21(29)20(36-15(7)28)19(35-14(6)27)18(34-13(5)26)16(33-12(4)25)9-32-11(3)24/h10,16-20H,9H2,1-8H3,(H,23,29)/t16-,17+,18-,19+,20-/m1/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate has a molecular weight of 519.50 g/mol, XLogP of -0.41, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate is sourced from PubChem (CID 25227982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).