2-(carboxymethylamino)-2-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetic acid

C18H25NO14 — CID 118659162

IUPAC2-(carboxymethylamino)-2-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetic acid
SMILESCC(=O)OC[C@H]1O[C@H](OC(NCC(=O)O)C(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H25NO14/c1-7(20)28-6-11-13(29-8(2)21)14(30-9(3)22)15(31-10(4)23)18(32-11)33-16(17(26)27)19-5-12(24)25/h11,13-16,18-19H,5-6H2,1-4H3,(H,24,25)(H,26,27)/t11-,13-,14-,15+,16?,18-/m1/s1
InChIKeyKSLOQASZANBIQT-OLIZGOSISA-N
MW479.39 g/mol
LogP-1.83
Rot. Bonds11

About 2-(carboxymethylamino)-2-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetic acid

2-(carboxymethylamino)-2-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetic acid (PubChem CID 118659162) has the molecular formula C18H25NO14 and a molecular weight of 479.39 g/mol. Its IUPAC name is 2-(carboxymethylamino)-2-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-(carboxymethylamino)-2-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetic acid
PubChem CID118659162
Molecular FormulaC18H25NO14
Molecular Weight479.39 g/mol
Exact Mass479.13
IUPAC Name2-(carboxymethylamino)-2-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetic acid
SMILESCC(=O)OC[C@H]1O[C@H](OC(NCC(=O)O)C(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H25NO14/c1-7(20)28-6-11-13(29-8(2)21)14(30-9(3)22)15(31-10(4)23)18(32-11)33-16(17(26)27)19-5-12(24)25/h11,13-16,18-19H,5-6H2,1-4H3,(H,24,25)(H,26,27)/t11-,13-,14-,15+,16?,18-/m1/s1
InChIKeyKSLOQASZANBIQT-OLIZGOSISA-N
XLogP-1.83
TPSA210.29 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.39
LogP ≤ 5-1.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-propan-2-yloxyoxan-2-yl]methyl acetate
CID 15613269
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylamino)-2-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetic acid?
The IUPAC name of 2-(carboxymethylamino)-2-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetic acid (CID 118659162) is 2-(carboxymethylamino)-2-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetic acid.
What is the SMILES notation for 2-(carboxymethylamino)-2-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetic acid?
The canonical SMILES for 2-(carboxymethylamino)-2-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetic acid is CC(=O)OC[C@H]1O[C@H](OC(NCC(=O)O)C(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 2-(carboxymethylamino)-2-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetic acid?
The InChIKey is KSLOQASZANBIQT-OLIZGOSISA-N. The full InChI is InChI=1S/C18H25NO14/c1-7(20)28-6-11-13(29-8(2)21)14(30-9(3)22)15(31-10(4)23)18(32-11)33-16(17(26)27)19-5-12(24)25/h11,13-16,18-19H,5-6H2,1-4H3,(H,24,25)(H,26,27)/t11-,13-,14-,15+,16?,18-/m1/s1.
What are the key properties of 2-(carboxymethylamino)-2-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetic acid?
2-(carboxymethylamino)-2-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetic acid has a molecular weight of 479.39 g/mol, XLogP of -1.83, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylamino)-2-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetic acid is sourced from PubChem (CID 118659162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).