[6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C21H38N2O10 — CID 175443183

IUPAC[6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCCC(=O)NC(=O)C(O)C(O)C(O)C(O)COC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H38N2O10/c1-7-8-14(25)23-18(29)17(28)16(27)15(26)13(24)10-32-19(30)12(9-11(2)3)22-20(31)33-21(4,5)6/h11-13,15-17,24,26-28H,7-10H2,1-6H3,(H,22,31)(H,23,25,29)
InChIKeyMBASBIZMWMGJCO-UHFFFAOYSA-N
MW478.54 g/mol
LogP-0.64
Rot. Bonds12

About [6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 175443183) has the molecular formula C21H38N2O10 and a molecular weight of 478.54 g/mol. Its IUPAC name is [6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name[6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID175443183
Molecular FormulaC21H38N2O10
Molecular Weight478.54 g/mol
Exact Mass478.25
IUPAC Name[6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCCC(=O)NC(=O)C(O)C(O)C(O)C(O)COC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H38N2O10/c1-7-8-14(25)23-18(29)17(28)16(27)15(26)13(24)10-32-19(30)12(9-11(2)3)22-20(31)33-21(4,5)6/h11-13,15-17,24,26-28H,7-10H2,1-6H3,(H,22,31)(H,23,25,29)
InChIKeyMBASBIZMWMGJCO-UHFFFAOYSA-N
XLogP-0.64
TPSA191.72 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 5-0.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze [6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] (2S)-2-amino-4-methylpentanoate
CID 169087231
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509
ethyl (2S)-4-methyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentanoate
CID 22852507
tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate
CID 123558492
[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 174197521
[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate
CID 174639257
tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 175818879
(2,3,4,5,6-pentafluorophenyl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22818436
tert-butyl N-[(2S)-1-[[(3S)-4-amino-3-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 86629834
methyl 4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 88936057

Frequently Asked Questions

What is the IUPAC name of [6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of [6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 175443183) is [6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for [6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for [6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCCC(=O)NC(=O)C(O)C(O)C(O)C(O)COC(=O)C(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of [6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is MBASBIZMWMGJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O10/c1-7-8-14(25)23-18(29)17(28)16(27)15(26)13(24)10-32-19(30)12(9-11(2)3)22-20(31)33-21(4,5)6/h11-13,15-17,24,26-28H,7-10H2,1-6H3,(H,22,31)(H,23,25,29).
What are the key properties of [6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
[6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 478.54 g/mol, XLogP of -0.64, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 175443183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).