2-[3-[[(2S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid

C16H22N4O11 — CID 71156791

IUPAC2-[3-[[(2S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid
SMILESO=C(O)CC(NC(=O)CCNC(=O)[C@H]1O[C@@H](N2CCC(=O)NC2=O)[C@H](O)C1O)C(=O)O
InChIInChI=1S/C16H22N4O11/c21-7(18-6(15(28)29)5-9(23)24)1-3-17-13(27)12-10(25)11(26)14(31-12)20-4-2-8(22)19-16(20)30/h6,10-12,14,25-26H,1-5H2,(H,17,27)(H,18,21)(H,23,24)(H,28,29)(H,19,22,30)/t6?,10?,11-,12+,14-/m1/s1
InChIKeyHLPZWYNKSWWNME-XCPSBYQMSA-N
MW446.37 g/mol
LogP-4.07
Rot. Bonds9

About 2-[3-[[(2S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid

2-[3-[[(2S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid (PubChem CID 71156791) has the molecular formula C16H22N4O11 and a molecular weight of 446.37 g/mol. Its IUPAC name is 2-[3-[[(2S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[3-[[(2S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid
PubChem CID71156791
Molecular FormulaC16H22N4O11
Molecular Weight446.37 g/mol
Exact Mass446.13
IUPAC Name2-[3-[[(2S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid
SMILESO=C(O)CC(NC(=O)CCNC(=O)[C@H]1O[C@@H](N2CCC(=O)NC2=O)[C@H](O)C1O)C(=O)O
InChIInChI=1S/C16H22N4O11/c21-7(18-6(15(28)29)5-9(23)24)1-3-17-13(27)12-10(25)11(26)14(31-12)20-4-2-8(22)19-16(20)30/h6,10-12,14,25-26H,1-5H2,(H,17,27)(H,18,21)(H,23,24)(H,28,29)(H,19,22,30)/t6?,10?,11-,12+,14-/m1/s1
InChIKeyHLPZWYNKSWWNME-XCPSBYQMSA-N
XLogP-4.07
TPSA231.90 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 5-4.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2-[3-[[(2S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid?
The IUPAC name of 2-[3-[[(2S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid (CID 71156791) is 2-[3-[[(2S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid.
What is the SMILES notation for 2-[3-[[(2S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid?
The canonical SMILES for 2-[3-[[(2S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid is O=C(O)CC(NC(=O)CCNC(=O)[C@H]1O[C@@H](N2CCC(=O)NC2=O)[C@H](O)C1O)C(=O)O.
What is the InChIKey of 2-[3-[[(2S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid?
The InChIKey is HLPZWYNKSWWNME-XCPSBYQMSA-N. The full InChI is InChI=1S/C16H22N4O11/c21-7(18-6(15(28)29)5-9(23)24)1-3-17-13(27)12-10(25)11(26)14(31-12)20-4-2-8(22)19-16(20)30/h6,10-12,14,25-26H,1-5H2,(H,17,27)(H,18,21)(H,23,24)(H,28,29)(H,19,22,30)/t6?,10?,11-,12+,14-/m1/s1.
What are the key properties of 2-[3-[[(2S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid?
2-[3-[[(2S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid has a molecular weight of 446.37 g/mol, XLogP of -4.07, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid is sourced from PubChem (CID 71156791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).