4-[(4-methyl-5-oxo-2H-furan-2-yl)oxycarbonylamino]butanoic acid

C10H13NO6 — CID 170277011

IUPAC4-[(4-methyl-5-oxo-2H-furan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC1=CC(OC(=O)NCCCC(=O)O)OC1=O
InChIInChI=1S/C10H13NO6/c1-6-5-8(16-9(6)14)17-10(15)11-4-2-3-7(12)13/h5,8H,2-4H2,1H3,(H,11,15)(H,12,13)
InChIKeyAALPKRYYEFEBMB-UHFFFAOYSA-N
MW243.21 g/mol
LogP0.41
Rot. Bonds5

About 4-[(4-methyl-5-oxo-2H-furan-2-yl)oxycarbonylamino]butanoic acid

4-[(4-methyl-5-oxo-2H-furan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 170277011) has the molecular formula C10H13NO6 and a molecular weight of 243.21 g/mol. Its IUPAC name is 4-[(4-methyl-5-oxo-2H-furan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methyl-5-oxo-2H-furan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID170277011
Molecular FormulaC10H13NO6
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name4-[(4-methyl-5-oxo-2H-furan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC1=CC(OC(=O)NCCCC(=O)O)OC1=O
InChIInChI=1S/C10H13NO6/c1-6-5-8(16-9(6)14)17-10(15)11-4-2-3-7(12)13/h5,8H,2-4H2,1H3,(H,11,15)(H,12,13)
InChIKeyAALPKRYYEFEBMB-UHFFFAOYSA-N
XLogP0.41
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-5-oxo-2H-furan-2-yl) N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate
CID 170276997
(4-methyl-5-oxo-2H-furan-2-yl) N-(2-ethylphenyl)carbamate
CID 67450607
6-(methoxycarbonylamino)hexanoic acid
CID 22382374
4-[(4-methyl-1,2-oxazole-5-carbonyl)amino]butanoic acid
CID 66334475
2-hydroxy-4-methyl-2H-furan-5-one
CID 5279300
4-[(5-oxooxolane-2-carbonyl)amino]butanoic acid
CID 165464002
4-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]butanoic acid
CID 81364652
4-[(2-methylfuran-3-carbonyl)amino]butanoic acid
CID 16777160
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
CID 171702826
[(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] N-propylcarbamate
CID 172676878
6-[(4-methylsulfanylphenoxy)carbonylamino]hexanoic acid
CID 10780347
4-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 43239219

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5-oxo-2H-furan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4-[(4-methyl-5-oxo-2H-furan-2-yl)oxycarbonylamino]butanoic acid (CID 170277011) is 4-[(4-methyl-5-oxo-2H-furan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-[(4-methyl-5-oxo-2H-furan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-[(4-methyl-5-oxo-2H-furan-2-yl)oxycarbonylamino]butanoic acid is CC1=CC(OC(=O)NCCCC(=O)O)OC1=O.
What is the InChIKey of 4-[(4-methyl-5-oxo-2H-furan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is AALPKRYYEFEBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO6/c1-6-5-8(16-9(6)14)17-10(15)11-4-2-3-7(12)13/h5,8H,2-4H2,1H3,(H,11,15)(H,12,13).
What are the key properties of 4-[(4-methyl-5-oxo-2H-furan-2-yl)oxycarbonylamino]butanoic acid?
4-[(4-methyl-5-oxo-2H-furan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 243.21 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-oxo-2H-furan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 170277011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).