2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]pentanedioic acid

C13H18N2O6 — CID 61471226

IUPAC2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]pentanedioic acid
SMILESCC(Cc1ccco1)NC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H18N2O6/c1-8(7-9-3-2-6-21-9)14-13(20)15-10(12(18)19)4-5-11(16)17/h2-3,6,8,10H,4-5,7H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)
InChIKeyLGVBXLYLVBJOOK-UHFFFAOYSA-N
MW298.29 g/mol
LogP0.83
Rot. Bonds8

About 2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]pentanedioic acid

2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]pentanedioic acid (PubChem CID 61471226) has the molecular formula C13H18N2O6 and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]pentanedioic acid
PubChem CID61471226
Molecular FormulaC13H18N2O6
Molecular Weight298.29 g/mol
Exact Mass298.12
IUPAC Name2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]pentanedioic acid
SMILESCC(Cc1ccco1)NC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H18N2O6/c1-8(7-9-3-2-6-21-9)14-13(20)15-10(12(18)19)4-5-11(16)17/h2-3,6,8,10H,4-5,7H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)
InChIKeyLGVBXLYLVBJOOK-UHFFFAOYSA-N
XLogP0.83
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 61471638
2-(furan-2-ylmethylcarbamoylamino)pentanedioic acid
CID 61189328
7-[1-(furan-2-yl)propan-2-ylcarbamoylamino]heptanoic acid
CID 61471041
4-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-3-methylbutanoic acid
CID 81070013
2-[[1-(furan-2-yl)propan-2-ylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65223156
(2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid
CID 61475692
2-ethyl-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 79803984
N-[1-(furan-2-yl)propan-2-yl]benzamide
CID 47148390
2-[1-[1-(furan-2-yl)propan-2-ylcarbamoyl]azetidin-3-yl]propanoic acid
CID 116683044
3-[[1-(furan-2-yl)propan-2-ylcarbamoylamino]methyl]pentanoic acid
CID 81070085
3-[1-(furan-2-yl)propan-2-ylsulfamoyl]propanoic acid
CID 43708955
2-[[1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-formamidohexanoic acid
CID 146884780

Frequently Asked Questions

What is the IUPAC name of 2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]pentanedioic acid?
The IUPAC name of 2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]pentanedioic acid (CID 61471226) is 2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]pentanedioic acid is CC(Cc1ccco1)NC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]pentanedioic acid?
The InChIKey is LGVBXLYLVBJOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-8(7-9-3-2-6-21-9)14-13(20)15-10(12(18)19)4-5-11(16)17/h2-3,6,8,10H,4-5,7H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20).
What are the key properties of 2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]pentanedioic acid?
2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]pentanedioic acid has a molecular weight of 298.29 g/mol, XLogP of 0.83, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 61471226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).