3-[4-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid

C19H26N4O11 — CID 59441546

IUPAC3-[4-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)O)NC(=O)CCCNC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H26N4O11/c1-2-33-18(31)9(8-12(26)27)21-10(24)4-3-6-20-16(30)15-13(28)14(29)17(34-15)23-7-5-11(25)22-19(23)32/h5,7,9,13-15,17,28-29H,2-4,6,8H2,1H3,(H,20,30)(H,21,24)(H,26,27)(H,22,25,32)/t9?,13-,14+,15-,17+/m0/s1
InChIKeyUVPHRYWMOKXTFW-YFWXUSANSA-N
MW486.43 g/mol
LogP-3.43
Rot. Bonds11

About 3-[4-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid

3-[4-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid (PubChem CID 59441546) has the molecular formula C19H26N4O11 and a molecular weight of 486.43 g/mol. Its IUPAC name is 3-[4-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[4-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid
PubChem CID59441546
Molecular FormulaC19H26N4O11
Molecular Weight486.43 g/mol
Exact Mass486.16
IUPAC Name3-[4-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)O)NC(=O)CCCNC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H26N4O11/c1-2-33-18(31)9(8-12(26)27)21-10(24)4-3-6-20-16(30)15-13(28)14(29)17(34-15)23-7-5-11(25)22-19(23)32/h5,7,9,13-15,17,28-29H,2-4,6,8H2,1H3,(H,20,30)(H,21,24)(H,26,27)(H,22,25,32)/t9?,13-,14+,15-,17+/m0/s1
InChIKeyUVPHRYWMOKXTFW-YFWXUSANSA-N
XLogP-3.43
TPSA226.35 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500486.43
LogP ≤ 5-3.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[4-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid?
The IUPAC name of 3-[4-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid (CID 59441546) is 3-[4-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for 3-[4-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid?
The canonical SMILES for 3-[4-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid is CCOC(=O)C(CC(=O)O)NC(=O)CCCNC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 3-[4-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid?
The InChIKey is UVPHRYWMOKXTFW-YFWXUSANSA-N. The full InChI is InChI=1S/C19H26N4O11/c1-2-33-18(31)9(8-12(26)27)21-10(24)4-3-6-20-16(30)15-13(28)14(29)17(34-15)23-7-5-11(25)22-19(23)32/h5,7,9,13-15,17,28-29H,2-4,6,8H2,1H3,(H,20,30)(H,21,24)(H,26,27)(H,22,25,32)/t9?,13-,14+,15-,17+/m0/s1.
What are the key properties of 3-[4-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid?
3-[4-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid has a molecular weight of 486.43 g/mol, XLogP of -3.43, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 59441546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).