2-ethyl-4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C19H34N2O12 — CID 58092336

IUPAC2-ethyl-4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCCC1(C(=O)O)CC(O)C(NC(=O)CNC(=O)OCCOCCOC)C(C(O)C(O)CO)O1
InChIInChI=1S/C19H34N2O12/c1-3-19(17(27)28)8-11(23)14(16(33-19)15(26)12(24)10-22)21-13(25)9-20-18(29)32-7-6-31-5-4-30-2/h11-12,14-16,22-24,26H,3-10H2,1-2H3,(H,20,29)(H,21,25)(H,27,28)
InChIKeyYUFYFBMHPVQPTR-UHFFFAOYSA-N
MW482.48 g/mol
LogP-3.04
Rot. Bonds14

About 2-ethyl-4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

2-ethyl-4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 58092336) has the molecular formula C19H34N2O12 and a molecular weight of 482.48 g/mol. Its IUPAC name is 2-ethyl-4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID58092336
Molecular FormulaC19H34N2O12
Molecular Weight482.48 g/mol
Exact Mass482.21
IUPAC Name2-ethyl-4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCCC1(C(=O)O)CC(O)C(NC(=O)CNC(=O)OCCOCCOC)C(C(O)C(O)CO)O1
InChIInChI=1S/C19H34N2O12/c1-3-19(17(27)28)8-11(23)14(16(33-19)15(26)12(24)10-22)21-13(25)9-20-18(29)32-7-6-31-5-4-30-2/h11-12,14-16,22-24,26H,3-10H2,1-2H3,(H,20,29)(H,21,25)(H,27,28)
InChIKeyYUFYFBMHPVQPTR-UHFFFAOYSA-N
XLogP-3.04
TPSA213.34 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500482.48
LogP ≤ 5-3.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of 2-ethyl-4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 58092336) is 2-ethyl-4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for 2-ethyl-4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CCC1(C(=O)O)CC(O)C(NC(=O)CNC(=O)OCCOCCOC)C(C(O)C(O)CO)O1.
What is the InChIKey of 2-ethyl-4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is YUFYFBMHPVQPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O12/c1-3-19(17(27)28)8-11(23)14(16(33-19)15(26)12(24)10-22)21-13(25)9-20-18(29)32-7-6-31-5-4-30-2/h11-12,14-16,22-24,26H,3-10H2,1-2H3,(H,20,29)(H,21,25)(H,27,28).
What are the key properties of 2-ethyl-4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
2-ethyl-4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 482.48 g/mol, XLogP of -3.04, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 58092336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).