2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid

C12H18N2O4 — CID 103262470

IUPAC2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid
SMILESCC(C)NC(=O)C(C)NCc1occc1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-7(2)14-11(15)8(3)13-6-10-9(12(16)17)4-5-18-10/h4-5,7-8,13H,6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyWJRCAQDNPYEFSG-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.98
Rot. Bonds6

About 2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid

2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid (PubChem CID 103262470) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid
PubChem CID103262470
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid
SMILESCC(C)NC(=O)C(C)NCc1occc1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-7(2)14-11(15)8(3)13-6-10-9(12(16)17)4-5-18-10/h4-5,7-8,13H,6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyWJRCAQDNPYEFSG-UHFFFAOYSA-N
XLogP0.98
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid with MolForge

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Related Compounds

2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103265787
2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103243030
2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103237953
2-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid
CID 103265984
2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]furan-3-carboxylic acid
CID 112748987
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103257184
2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103247314
2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid
CID 103249719
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103257628
2-[(1-methoxybutan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103253458
2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]furan-3-carboxylic acid
CID 103243980
2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]furan-3-carboxylic acid
CID 103233958

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid (CID 103262470) is 2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid is CC(C)NC(=O)C(C)NCc1occc1C(=O)O.
What is the InChIKey of 2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is WJRCAQDNPYEFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-7(2)14-11(15)8(3)13-6-10-9(12(16)17)4-5-18-10/h4-5,7-8,13H,6H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid?
2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103262470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).