2-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]butanedioic acid

C13H19NO5 — CID 115144679

IUPAC2-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]butanedioic acid
SMILESCc1ccc(CCN(C)CC(CC(=O)O)C(=O)O)o1
InChIInChI=1S/C13H19NO5/c1-9-3-4-11(19-9)5-6-14(2)8-10(13(17)18)7-12(15)16/h3-4,10H,5-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAEMMKTBKYIZROL-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.24
Rot. Bonds8

About 2-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]butanedioic acid

2-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]butanedioic acid (PubChem CID 115144679) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]butanedioic acid.

Molecular Properties

Compound Name2-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]butanedioic acid
PubChem CID115144679
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name2-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]butanedioic acid
SMILESCc1ccc(CCN(C)CC(CC(=O)O)C(=O)O)o1
InChIInChI=1S/C13H19NO5/c1-9-3-4-11(19-9)5-6-14(2)8-10(13(17)18)7-12(15)16/h3-4,10H,5-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAEMMKTBKYIZROL-UHFFFAOYSA-N
XLogP1.24
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid
CID 115237377
2-[2-[5-(3,4-dicarboxybutyl)furan-2-yl]ethyl]butanedioic acid
CID 118899413
2-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]butanenitrile
CID 115254151
5-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]-5-oxopentanoic acid
CID 115163900
3-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]oxetane-3-carboxylic acid
CID 115248557
N-(2-chloroethyl)-N-methyl-2-(5-methylfuran-2-yl)ethanamine
CID 115215237
2-[[3,3-dimethylbutyl(methyl)amino]methyl]butanedioic acid
CID 115144673
3-[methyl-[(5-methylfuran-2-yl)methyl]amino]pentanoic acid
CID 63067752
2-acetamido-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid
CID 64581916
3-amino-2-hydroxy-N-methyl-N-[2-(5-methylfuran-2-yl)ethyl]propanamide
CID 115180865
(2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid
CID 78967844
1,11-bis(5-methylfuran-2-yl)undecane-3,6,9-trione
CID 71384501

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]butanedioic acid?
The IUPAC name of 2-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]butanedioic acid (CID 115144679) is 2-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]butanedioic acid.
What is the SMILES notation for 2-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]butanedioic acid?
The canonical SMILES for 2-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]butanedioic acid is Cc1ccc(CCN(C)CC(CC(=O)O)C(=O)O)o1.
What is the InChIKey of 2-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]butanedioic acid?
The InChIKey is AEMMKTBKYIZROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-9-3-4-11(19-9)5-6-14(2)8-10(13(17)18)7-12(15)16/h3-4,10H,5-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]butanedioic acid?
2-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]butanedioic acid has a molecular weight of 269.30 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]butanedioic acid is sourced from PubChem (CID 115144679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).