4-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]butanoic acid

C13H20N2O5 — CID 122022555

IUPAC4-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]butanoic acid
SMILESCc1ccc(CN(CCO)C(=O)NCCCC(=O)O)o1
InChIInChI=1S/C13H20N2O5/c1-10-4-5-11(20-10)9-15(7-8-16)13(19)14-6-2-3-12(17)18/h4-5,16H,2-3,6-9H2,1H3,(H,14,19)(H,17,18)
InChIKeyBEEISBAMWPINQI-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.96
Rot. Bonds8

About 4-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]butanoic acid

4-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]butanoic acid (PubChem CID 122022555) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]butanoic acid
PubChem CID122022555
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name4-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]butanoic acid
SMILESCc1ccc(CN(CCO)C(=O)NCCCC(=O)O)o1
InChIInChI=1S/C13H20N2O5/c1-10-4-5-11(20-10)9-15(7-8-16)13(19)14-6-2-3-12(17)18/h4-5,16H,2-3,6-9H2,1H3,(H,14,19)(H,17,18)
InChIKeyBEEISBAMWPINQI-UHFFFAOYSA-N
XLogP0.96
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024097
4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid
CID 60833315
2-[ethyl-[3-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122025983
3-[tert-butyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid
CID 60833994
7-[[ethyl(2-hydroxyethyl)carbamoyl]amino]heptanoic acid
CID 61207638
7-[[2-hydroxyethyl(propyl)carbamoyl]amino]heptanoic acid
CID 61425538
4-[[benzyl(2-phenylethyl)carbamoyl]amino]butanoic acid
CID 122021626
6-[[butyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid
CID 61447424
5-[2-(5-methylfuran-2-yl)ethylamino]pentanoic acid
CID 115219138
4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid
CID 122022564
4-(diethylcarbamoylamino)butanoic acid
CID 28511499
4-[[furan-2-ylmethyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 122021768

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]butanoic acid (CID 122022555) is 4-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]butanoic acid is Cc1ccc(CN(CCO)C(=O)NCCCC(=O)O)o1.
What is the InChIKey of 4-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]butanoic acid?
The InChIKey is BEEISBAMWPINQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-10-4-5-11(20-10)9-15(7-8-16)13(19)14-6-2-3-12(17)18/h4-5,16H,2-3,6-9H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 4-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]butanoic acid?
4-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]butanoic acid has a molecular weight of 284.31 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 122022555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).