(2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid

C18H27N3O11 — CID 91155439

IUPAC(2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)N[C@H]1C(N[C@@H](CC(N)=O)C(=O)O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H27N3O11/c1-7(22)20-14-16(31-10(4)25)15(30-9(3)24)12(6-29-8(2)23)32-17(14)21-11(18(27)28)5-13(19)26/h11-12,14-17,21H,5-6H2,1-4H3,(H2,19,26)(H,20,22)(H,27,28)/t11-,12+,14+,15+,16+,17?/m0/s1
InChIKeyKAWZZAWQAGYNEM-OSDMVLCLSA-N
MW461.42 g/mol
LogP-2.44
Rot. Bonds10

About (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid

(2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid (PubChem CID 91155439) has the molecular formula C18H27N3O11 and a molecular weight of 461.42 g/mol. Its IUPAC name is (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid
PubChem CID91155439
Molecular FormulaC18H27N3O11
Molecular Weight461.42 g/mol
Exact Mass461.16
IUPAC Name(2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)N[C@H]1C(N[C@@H](CC(N)=O)C(=O)O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H27N3O11/c1-7(22)20-14-16(31-10(4)25)15(30-9(3)24)12(6-29-8(2)23)32-17(14)21-11(18(27)28)5-13(19)26/h11-12,14-17,21H,5-6H2,1-4H3,(H2,19,26)(H,20,22)(H,27,28)/t11-,12+,14+,15+,16+,17?/m0/s1
InChIKeyKAWZZAWQAGYNEM-OSDMVLCLSA-N
XLogP-2.44
TPSA209.65 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.42
LogP ≤ 5-2.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 134833389
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 1286720
(2S)-4-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 10842286
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[(2R,3R,4R,5R,6R,7R)-6-acetamido-3,4,5-triacetyloxy-7-methoxyoxepan-2-yl]methyl acetate
CID 102422064
3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
CID 59716228
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 11100622
[(3R,4R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 166604485

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid (CID 91155439) is (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid is CC(=O)N[C@H]1C(N[C@@H](CC(N)=O)C(=O)O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid?
The InChIKey is KAWZZAWQAGYNEM-OSDMVLCLSA-N. The full InChI is InChI=1S/C18H27N3O11/c1-7(22)20-14-16(31-10(4)25)15(30-9(3)24)12(6-29-8(2)23)32-17(14)21-11(18(27)28)5-13(19)26/h11-12,14-17,21H,5-6H2,1-4H3,(H2,19,26)(H,20,22)(H,27,28)/t11-,12+,14+,15+,16+,17?/m0/s1.
What are the key properties of (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid?
(2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid has a molecular weight of 461.42 g/mol, XLogP of -2.44, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 91155439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).