(2S)-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-2-amino-5-oxopentanoic acid

C19H33N3O13 — CID 100927763

IUPAC(2S)-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-2-amino-5-oxopentanoic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1NC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C19H33N3O13/c1-6(25)21-11-13(28)16(35-19-15(30)14(29)12(27)8(4-23)34-19)9(5-24)33-17(11)22-10(26)3-2-7(20)18(31)32/h7-9,11-17,19,23-24,27-30H,2-5,20H2,1H3,(H,21,25)(H,22,26)(H,31,32)/t7-,8+,9+,11+,12-,13+,14-,15+,16+,17+,19-/m0/s1
InChIKeyRBTLFAHOAMHHMR-IIDIDECXSA-N
MW511.48 g/mol
LogP-5.94
Rot. Bonds10

About (2S)-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-2-amino-5-oxopentanoic acid

(2S)-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-2-amino-5-oxopentanoic acid (PubChem CID 100927763) has the molecular formula C19H33N3O13 and a molecular weight of 511.48 g/mol. Its IUPAC name is (2S)-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-2-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-2-amino-5-oxopentanoic acid
PubChem CID100927763
Molecular FormulaC19H33N3O13
Molecular Weight511.48 g/mol
Exact Mass511.20
IUPAC Name(2S)-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-2-amino-5-oxopentanoic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1NC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C19H33N3O13/c1-6(25)21-11-13(28)16(35-19-15(30)14(29)12(27)8(4-23)34-19)9(5-24)33-17(11)22-10(26)3-2-7(20)18(31)32/h7-9,11-17,19,23-24,27-30H,2-5,20H2,1H3,(H,21,25)(H,22,26)(H,31,32)/t7-,8+,9+,11+,12-,13+,14-,15+,16+,17+,19-/m0/s1
InChIKeyRBTLFAHOAMHHMR-IIDIDECXSA-N
XLogP-5.94
TPSA270.59 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 5-5.94
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze (2S)-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-2-amino-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yl-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 154429827
N-[(2S,3R,4R,5S,6S)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 11892992
(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-aminopropanoic acid
CID 165342357
(2R)-2-amino-5-oxo-5-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]amino]pentanoic acid
CID 154723986
N-[(2R,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide
CID 58723091
(2S)-4-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid
CID 139567007
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
N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-sulfanyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 129034455
(2S)-4-[[(2R,3S,4S,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid
CID 124552791
N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-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 91861902
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-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 69476714

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-2-amino-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-2-amino-5-oxopentanoic acid (CID 100927763) is (2S)-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-2-amino-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-2-amino-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-2-amino-5-oxopentanoic acid is CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1NC(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-2-amino-5-oxopentanoic acid?
The InChIKey is RBTLFAHOAMHHMR-IIDIDECXSA-N. The full InChI is InChI=1S/C19H33N3O13/c1-6(25)21-11-13(28)16(35-19-15(30)14(29)12(27)8(4-23)34-19)9(5-24)33-17(11)22-10(26)3-2-7(20)18(31)32/h7-9,11-17,19,23-24,27-30H,2-5,20H2,1H3,(H,21,25)(H,22,26)(H,31,32)/t7-,8+,9+,11+,12-,13+,14-,15+,16+,17+,19-/m0/s1.
What are the key properties of (2S)-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-2-amino-5-oxopentanoic acid?
(2S)-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-2-amino-5-oxopentanoic acid has a molecular weight of 511.48 g/mol, XLogP of -5.94, 10 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-2-amino-5-oxopentanoic acid is sourced from PubChem (CID 100927763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).