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

C19H26N4O9 — CID 143582398

IUPAC3-[4-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)O)NC(=O)CCCNC(=O)[C@@H]1CCC(n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C19H26N4O9/c1-2-31-18(29)11(10-16(26)27)21-13(24)4-3-8-20-17(28)12-5-6-15(32-12)23-9-7-14(25)22-19(23)30/h7,9,11-12,15H,2-6,8,10H2,1H3,(H,20,28)(H,21,24)(H,26,27)(H,22,25,30)/t11?,12-,15?/m0/s1
InChIKeyXTADGBMVURHFCZ-AVERBVTBSA-N
MW454.44 g/mol
LogP-1.37
Rot. Bonds11

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

3-[4-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid (PubChem CID 143582398) has the molecular formula C19H26N4O9 and a molecular weight of 454.44 g/mol. Its IUPAC name is 3-[4-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[4-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid
PubChem CID143582398
Molecular FormulaC19H26N4O9
Molecular Weight454.44 g/mol
Exact Mass454.17
IUPAC Name3-[4-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)O)NC(=O)CCCNC(=O)[C@@H]1CCC(n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C19H26N4O9/c1-2-31-18(29)11(10-16(26)27)21-13(24)4-3-8-20-17(28)12-5-6-15(32-12)23-9-7-14(25)22-19(23)30/h7,9,11-12,15H,2-6,8,10H2,1H3,(H,20,28)(H,21,24)(H,26,27)(H,22,25,30)/t11?,12-,15?/m0/s1
InChIKeyXTADGBMVURHFCZ-AVERBVTBSA-N
XLogP-1.37
TPSA185.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 59113810
CID 59441543
CID 59441543
CID 59441546
CID 59441546
CID 59441556
CID 59441556
CID 68231728
CID 68231728
CID 68479884
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CID 68481972
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CID 68481975
CID 68481975

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid?
The IUPAC name of 3-[4-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid (CID 143582398) is 3-[4-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for 3-[4-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid?
The canonical SMILES for 3-[4-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid is CCOC(=O)C(CC(=O)O)NC(=O)CCCNC(=O)[C@@H]1CCC(n2ccc(=O)[nH]c2=O)O1.
What is the InChIKey of 3-[4-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid?
The InChIKey is XTADGBMVURHFCZ-AVERBVTBSA-N. The full InChI is InChI=1S/C19H26N4O9/c1-2-31-18(29)11(10-16(26)27)21-13(24)4-3-8-20-17(28)12-5-6-15(32-12)23-9-7-14(25)22-19(23)30/h7,9,11-12,15H,2-6,8,10H2,1H3,(H,20,28)(H,21,24)(H,26,27)(H,22,25,30)/t11?,12-,15?/m0/s1.
What are the key properties of 3-[4-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid?
3-[4-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid has a molecular weight of 454.44 g/mol, XLogP of -1.37, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]-4-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 143582398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).