2-[[4-(carboxymethylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]acetic acid

C12H14N2O7 — CID 3155633

IUPAC2-[[4-(carboxymethylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]acetic acid
SMILESCc1oc(C)c(C(=O)NCC(=O)O)c1C(=O)NCC(=O)O
InChIInChI=1S/C12H14N2O7/c1-5-9(11(19)13-3-7(15)16)10(6(2)21-5)12(20)14-4-8(17)18/h3-4H2,1-2H3,(H,13,19)(H,14,20)(H,15,16)(H,17,18)
InChIKeyMLXCUECEOUMAHU-UHFFFAOYSA-N
MW298.25 g/mol
LogP-0.47
Rot. Bonds6

About 2-[[4-(carboxymethylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]acetic acid

2-[[4-(carboxymethylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]acetic acid (PubChem CID 3155633) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-[[4-(carboxymethylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(carboxymethylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]acetic acid
PubChem CID3155633
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name2-[[4-(carboxymethylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]acetic acid
SMILESCc1oc(C)c(C(=O)NCC(=O)O)c1C(=O)NCC(=O)O
InChIInChI=1S/C12H14N2O7/c1-5-9(11(19)13-3-7(15)16)10(6(2)21-5)12(20)14-4-8(17)18/h3-4H2,1-2H3,(H,13,19)(H,14,20)(H,15,16)(H,17,18)
InChIKeyMLXCUECEOUMAHU-UHFFFAOYSA-N
XLogP-0.47
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(carboxymethylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-(carboxymethylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]acetic acid (CID 3155633) is 2-[[4-(carboxymethylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(carboxymethylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(carboxymethylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]acetic acid is Cc1oc(C)c(C(=O)NCC(=O)O)c1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[4-(carboxymethylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]acetic acid?
The InChIKey is MLXCUECEOUMAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O7/c1-5-9(11(19)13-3-7(15)16)10(6(2)21-5)12(20)14-4-8(17)18/h3-4H2,1-2H3,(H,13,19)(H,14,20)(H,15,16)(H,17,18).
What are the key properties of 2-[[4-(carboxymethylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]acetic acid?
2-[[4-(carboxymethylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]acetic acid has a molecular weight of 298.25 g/mol, XLogP of -0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(carboxymethylcarbamoyl)-2,5-dimethylfuran-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 3155633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).