4-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoylamino]butanoic acid

C17H21N3O5 — CID 122013530

IUPAC4-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCC1CC(c2ccc3c(c2)CCO3)=NO1
InChIInChI=1S/C17H21N3O5/c21-16(22)2-1-6-18-17(23)19-10-13-9-14(20-25-13)11-3-4-15-12(8-11)5-7-24-15/h3-4,8,13H,1-2,5-7,9-10H2,(H,21,22)(H2,18,19,23)
InChIKeyWTJMYGFKYYPMTJ-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.28
Rot. Bonds7

About 4-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoylamino]butanoic acid

4-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoylamino]butanoic acid (PubChem CID 122013530) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoylamino]butanoic acid
PubChem CID122013530
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name4-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCC1CC(c2ccc3c(c2)CCO3)=NO1
InChIInChI=1S/C17H21N3O5/c21-16(22)2-1-6-18-17(23)19-10-13-9-14(20-25-13)11-3-4-15-12(8-11)5-7-24-15/h3-4,8,13H,1-2,5-7,9-10H2,(H,21,22)(H2,18,19,23)
InChIKeyWTJMYGFKYYPMTJ-UHFFFAOYSA-N
XLogP1.28
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methyl-3-phenylbutanamide
CID 119038093
N-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxazinane-2-carboxamide
CID 167980291
1-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122013535
5-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]amino]pentanoic acid
CID 120525366
4-(2,3-dihydro-1-benzofuran-5-ylamino)butanoic acid
CID 115218481
1-[[(5S)-3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(pyridin-4-ylmethyl)urea
CID 124849123
N-[[3-[4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 59749473
4-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191606
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid
CID 43804240
3-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-ethylamino]propanoic acid
CID 120516834
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea
CID 95935146
5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619620

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoylamino]butanoic acid (CID 122013530) is 4-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NCC1CC(c2ccc3c(c2)CCO3)=NO1.
What is the InChIKey of 4-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoylamino]butanoic acid?
The InChIKey is WTJMYGFKYYPMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c21-16(22)2-1-6-18-17(23)19-10-13-9-14(20-25-13)11-3-4-15-12(8-11)5-7-24-15/h3-4,8,13H,1-2,5-7,9-10H2,(H,21,22)(H2,18,19,23).
What are the key properties of 4-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoylamino]butanoic acid?
4-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoylamino]butanoic acid has a molecular weight of 347.37 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122013530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).