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

C19H27N3O12S — CID 54078561

IUPAC2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl-(carboxymethyl)amino]acetic acid
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1NC(=S)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C19H27N3O12S/c1-8(23)20-15-17(33-11(4)26)16(32-10(3)25)12(7-31-9(2)24)34-18(15)21-19(35)22(5-13(27)28)6-14(29)30/h12,15-18H,5-7H2,1-4H3,(H,20,23)(H,21,35)(H,27,28)(H,29,30)/t12-,15-,16-,17-,18+/m1/s1
InChIKeyMLLFOFZADDARSN-YXWSMURKSA-N
MW521.50 g/mol
LogP-2.01
Rot. Bonds10

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

2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl-(carboxymethyl)amino]acetic acid (PubChem CID 54078561) has the molecular formula C19H27N3O12S and a molecular weight of 521.50 g/mol. Its IUPAC name is 2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl-(carboxymethyl)amino]acetic acid
PubChem CID54078561
Molecular FormulaC19H27N3O12S
Molecular Weight521.50 g/mol
Exact Mass521.13
IUPAC Name2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl-(carboxymethyl)amino]acetic acid
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1NC(=S)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C19H27N3O12S/c1-8(23)20-15-17(33-11(4)26)16(32-10(3)25)12(7-31-9(2)24)34-18(15)21-19(35)22(5-13(27)28)6-14(29)30/h12,15-18H,5-7H2,1-4H3,(H,20,23)(H,21,35)(H,27,28)(H,29,30)/t12-,15-,16-,17-,18+/m1/s1
InChIKeyMLLFOFZADDARSN-YXWSMURKSA-N
XLogP-2.01
TPSA207.10 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 5-2.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl-[[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl]amino]acetic acid
CID 18637494
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(cyclohexylcarbamoylamino)oxan-2-yl]methyl acetate
CID 134864483
[(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
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[(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
[(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 178100528
(2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid
CID 91155439
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[2-chloroethyl(nitroso)carbamoyl]amino]oxan-2-yl]methyl acetate
CID 54372329
2-[[3-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-3-oxopropanoyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
CID 132541180

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl-(carboxymethyl)amino]acetic acid (CID 54078561) is 2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl-(carboxymethyl)amino]acetic acid is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1NC(=S)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl-(carboxymethyl)amino]acetic acid?
The InChIKey is MLLFOFZADDARSN-YXWSMURKSA-N. The full InChI is InChI=1S/C19H27N3O12S/c1-8(23)20-15-17(33-11(4)26)16(32-10(3)25)12(7-31-9(2)24)34-18(15)21-19(35)22(5-13(27)28)6-14(29)30/h12,15-18H,5-7H2,1-4H3,(H,20,23)(H,21,35)(H,27,28)(H,29,30)/t12-,15-,16-,17-,18+/m1/s1.
What are the key properties of 2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl-(carboxymethyl)amino]acetic acid?
2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl-(carboxymethyl)amino]acetic acid has a molecular weight of 521.50 g/mol, XLogP of -2.01, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 54078561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).