4-[[(3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid

C19H32N2O13 — CID 90707706

IUPAC4-[[(3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid
SMILESCOC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](NC(=O)CCC(=O)O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C19H32N2O13/c1-7(24)20-13-15(29)17(9(6-23)33-18(13)31-2)34-19-16(30)12(14(28)8(5-22)32-19)21-10(25)3-4-11(26)27/h8-9,12-19,22-23,28-30H,3-6H2,1-2H3,(H,20,24)(H,21,25)(H,26,27)/t8-,9-,12+,13-,14+,15-,16-,17-,18?,19?/m1/s1
InChIKeyIQAHLYPNQNVDMI-AMQVQWOCSA-N
MW496.47 g/mol
LogP-4.61
Rot. Bonds10

About 4-[[(3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid

4-[[(3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid (PubChem CID 90707706) has the molecular formula C19H32N2O13 and a molecular weight of 496.47 g/mol. Its IUPAC name is 4-[[(3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid
PubChem CID90707706
Molecular FormulaC19H32N2O13
Molecular Weight496.47 g/mol
Exact Mass496.19
IUPAC Name4-[[(3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid
SMILESCOC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](NC(=O)CCC(=O)O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C19H32N2O13/c1-7(24)20-13-15(29)17(9(6-23)33-18(13)31-2)34-19-16(30)12(14(28)8(5-22)32-19)21-10(25)3-4-11(26)27/h8-9,12-19,22-23,28-30H,3-6H2,1-2H3,(H,20,24)(H,21,25)(H,26,27)/t8-,9-,12+,13-,14+,15-,16-,17-,18?,19?/m1/s1
InChIKeyIQAHLYPNQNVDMI-AMQVQWOCSA-N
XLogP-4.61
TPSA233.57 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500496.47
LogP ≤ 5-4.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 4-[[(3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid 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

N-[(2R,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 84973162
(3R)-4-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-3-amino-4-oxobutanoic acid
CID 10279229
(3S)-4-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-3-amino-4-oxobutanoic acid
CID 11785547
N-[(2R,4R,5S)-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70842014
N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methanesulfonamido)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 10277107
N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(trideuteriomethoxy)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 10905443
N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]acetamide
CID 130460609
4-[[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid
CID 11318798
N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 162987939
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 10973730
N-[(2S,3S,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 67879093
N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-5-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 162994851

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid (CID 90707706) is 4-[[(3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid is COC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](NC(=O)CCC(=O)O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of 4-[[(3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid?
The InChIKey is IQAHLYPNQNVDMI-AMQVQWOCSA-N. The full InChI is InChI=1S/C19H32N2O13/c1-7(24)20-13-15(29)17(9(6-23)33-18(13)31-2)34-19-16(30)12(14(28)8(5-22)32-19)21-10(25)3-4-11(26)27/h8-9,12-19,22-23,28-30H,3-6H2,1-2H3,(H,20,24)(H,21,25)(H,26,27)/t8-,9-,12+,13-,14+,15-,16-,17-,18?,19?/m1/s1.
What are the key properties of 4-[[(3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid?
4-[[(3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid has a molecular weight of 496.47 g/mol, XLogP of -4.61, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 90707706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).