4-[[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S)-5-(3-carboxypropanoylamino)-2,3,4,6-tetrahydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid

C20H34N2O15 — CID 91861969

IUPAC4-[[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S)-5-(3-carboxypropanoylamino)-2,3,4,6-tetrahydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@H]1[C@@H](OC[C@@H](O)[C@H](O)[C@H](O)[C@H](CO)NC(=O)CCC(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H34N2O15/c23-5-8(21-11(26)1-3-13(28)29)16(32)17(33)9(25)7-36-20-15(22-12(27)2-4-14(30)31)19(35)18(34)10(6-24)37-20/h8-10,15-20,23-25,32-35H,1-7H2,(H,21,26)(H,22,27)(H,28,29)(H,30,31)/t8-,9+,10+,15+,16+,17-,18-,19+,20-/m0/s1
InChIKeyAXQFKMDONRBURH-MVPZQKHHSA-N
MW542.49 g/mol
LogP-5.78
Rot. Bonds16

About 4-[[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S)-5-(3-carboxypropanoylamino)-2,3,4,6-tetrahydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid

4-[[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S)-5-(3-carboxypropanoylamino)-2,3,4,6-tetrahydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid (PubChem CID 91861969) has the molecular formula C20H34N2O15 and a molecular weight of 542.49 g/mol. Its IUPAC name is 4-[[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S)-5-(3-carboxypropanoylamino)-2,3,4,6-tetrahydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S)-5-(3-carboxypropanoylamino)-2,3,4,6-tetrahydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid
PubChem CID91861969
Molecular FormulaC20H34N2O15
Molecular Weight542.49 g/mol
Exact Mass542.20
IUPAC Name4-[[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S)-5-(3-carboxypropanoylamino)-2,3,4,6-tetrahydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@H]1[C@@H](OC[C@@H](O)[C@H](O)[C@H](O)[C@H](CO)NC(=O)CCC(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H34N2O15/c23-5-8(21-11(26)1-3-13(28)29)16(32)17(33)9(25)7-36-20-15(22-12(27)2-4-14(30)31)19(35)18(34)10(6-24)37-20/h8-10,15-20,23-25,32-35H,1-7H2,(H,21,26)(H,22,27)(H,28,29)(H,30,31)/t8-,9+,10+,15+,16+,17-,18-,19+,20-/m0/s1
InChIKeyAXQFKMDONRBURH-MVPZQKHHSA-N
XLogP-5.78
TPSA292.87 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.49
LogP ≤ 5-5.78
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Analyze 4-[[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S)-5-(3-carboxypropanoylamino)-2,3,4,6-tetrahydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[(2R,3R,4R,5S,6R)-2-[(2S,3R,4S,5R)-2-(3-carboxypropanoylamino)-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid
CID 91846169
N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 53356713
(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one;(2R,3R,4R,5R)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 118692978
N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]tetracosanamide
CID 10418230
N-[(2R,3R,4R)-1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanamide
CID 162847361
(2S,3S,4R,5R)-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 98047598
(2S,3R,4S,5S)-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 158355738
6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 160747634
(3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 70822967
N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 91858675
N-[(2R,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-2,3,6-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91855312
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-6-[(2R,3S,4R,5R)-5-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-1,3,4,6-tetrahydroxyhexan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 11672641

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S)-5-(3-carboxypropanoylamino)-2,3,4,6-tetrahydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S)-5-(3-carboxypropanoylamino)-2,3,4,6-tetrahydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid (CID 91861969) is 4-[[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S)-5-(3-carboxypropanoylamino)-2,3,4,6-tetrahydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S)-5-(3-carboxypropanoylamino)-2,3,4,6-tetrahydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S)-5-(3-carboxypropanoylamino)-2,3,4,6-tetrahydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N[C@H]1[C@@H](OC[C@@H](O)[C@H](O)[C@H](O)[C@H](CO)NC(=O)CCC(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of 4-[[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S)-5-(3-carboxypropanoylamino)-2,3,4,6-tetrahydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid?
The InChIKey is AXQFKMDONRBURH-MVPZQKHHSA-N. The full InChI is InChI=1S/C20H34N2O15/c23-5-8(21-11(26)1-3-13(28)29)16(32)17(33)9(25)7-36-20-15(22-12(27)2-4-14(30)31)19(35)18(34)10(6-24)37-20/h8-10,15-20,23-25,32-35H,1-7H2,(H,21,26)(H,22,27)(H,28,29)(H,30,31)/t8-,9+,10+,15+,16+,17-,18-,19+,20-/m0/s1.
What are the key properties of 4-[[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S)-5-(3-carboxypropanoylamino)-2,3,4,6-tetrahydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid?
4-[[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S)-5-(3-carboxypropanoylamino)-2,3,4,6-tetrahydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid has a molecular weight of 542.49 g/mol, XLogP of -5.78, 16 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S)-5-(3-carboxypropanoylamino)-2,3,4,6-tetrahydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 91861969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).