5-[[4-hydroxy-2-(hydroxymethyl)-1-oxo-1-[[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butan-2-yl]amino]-5-oxopentanoic acid

C16H28N2O11 — CID 46842730

IUPAC5-[[4-hydroxy-2-(hydroxymethyl)-1-oxo-1-[[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butan-2-yl]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NC(CO)(CCO)C(=O)NC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H28N2O11/c19-5-4-16(7-20,18-9(21)2-1-3-10(22)23)15(28)17-6-8-11(24)12(25)13(26)14(27)29-8/h8,11-14,19-20,24-27H,1-7H2,(H,17,28)(H,18,21)(H,22,23)/t8-,11+,12-,13-,14+,16?/m0/s1
InChIKeyUOYNYDLGEHWZTN-VMGUMMLCSA-N
MW424.40 g/mol
LogP-4.61
Rot. Bonds11

About 5-[[4-hydroxy-2-(hydroxymethyl)-1-oxo-1-[[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butan-2-yl]amino]-5-oxopentanoic acid

5-[[4-hydroxy-2-(hydroxymethyl)-1-oxo-1-[[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 46842730) has the molecular formula C16H28N2O11 and a molecular weight of 424.40 g/mol. Its IUPAC name is 5-[[4-hydroxy-2-(hydroxymethyl)-1-oxo-1-[[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[4-hydroxy-2-(hydroxymethyl)-1-oxo-1-[[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butan-2-yl]amino]-5-oxopentanoic acid
PubChem CID46842730
Molecular FormulaC16H28N2O11
Molecular Weight424.40 g/mol
Exact Mass424.17
IUPAC Name5-[[4-hydroxy-2-(hydroxymethyl)-1-oxo-1-[[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butan-2-yl]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NC(CO)(CCO)C(=O)NC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H28N2O11/c19-5-4-16(7-20,18-9(21)2-1-3-10(22)23)15(28)17-6-8-11(24)12(25)13(26)14(27)29-8/h8,11-14,19-20,24-27H,1-7H2,(H,17,28)(H,18,21)(H,22,23)/t8-,11+,12-,13-,14+,16?/m0/s1
InChIKeyUOYNYDLGEHWZTN-VMGUMMLCSA-N
XLogP-4.61
TPSA226.11 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.40
LogP ≤ 5-4.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze 5-[[4-hydroxy-2-(hydroxymethyl)-1-oxo-1-[[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-[[(2S)-3,6-dihydroxy-1-oxo-1-[[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]hexan-2-yl]amino]-5-oxopentanoic acid
CID 10622864
2-[4-oxo-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioic acid
CID 11854164
5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid
CID 11716276
azane;2-[4-oxo-4-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioate;platinum(2+)
CID 11854160
6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]hexanoic acid
CID 69245387
(2R,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;oxalic acid
CID 11572561
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octanoic acid
CID 67575682
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;propane-1,3-diol
CID 141001147
5-(oxiran-2-ylmethylamino)-5-oxopentanoic acid
CID 102548386
N-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]acetamide
CID 146048184
2-[(2S,3R,4S,5S,6S)-2-[(2R,3S,4R,5S,6R)-6-[(11-aminoundecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid
CID 46842504

Frequently Asked Questions

What is the IUPAC name of 5-[[4-hydroxy-2-(hydroxymethyl)-1-oxo-1-[[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[4-hydroxy-2-(hydroxymethyl)-1-oxo-1-[[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butan-2-yl]amino]-5-oxopentanoic acid (CID 46842730) is 5-[[4-hydroxy-2-(hydroxymethyl)-1-oxo-1-[[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[4-hydroxy-2-(hydroxymethyl)-1-oxo-1-[[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[4-hydroxy-2-(hydroxymethyl)-1-oxo-1-[[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butan-2-yl]amino]-5-oxopentanoic acid is O=C(O)CCCC(=O)NC(CO)(CCO)C(=O)NC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 5-[[4-hydroxy-2-(hydroxymethyl)-1-oxo-1-[[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is UOYNYDLGEHWZTN-VMGUMMLCSA-N. The full InChI is InChI=1S/C16H28N2O11/c19-5-4-16(7-20,18-9(21)2-1-3-10(22)23)15(28)17-6-8-11(24)12(25)13(26)14(27)29-8/h8,11-14,19-20,24-27H,1-7H2,(H,17,28)(H,18,21)(H,22,23)/t8-,11+,12-,13-,14+,16?/m0/s1.
What are the key properties of 5-[[4-hydroxy-2-(hydroxymethyl)-1-oxo-1-[[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butan-2-yl]amino]-5-oxopentanoic acid?
5-[[4-hydroxy-2-(hydroxymethyl)-1-oxo-1-[[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 424.40 g/mol, XLogP of -4.61, 11 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-hydroxy-2-(hydroxymethyl)-1-oxo-1-[[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 46842730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).