4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid

C14H18N2O5 — CID 107839615

IUPAC4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)NCC1Cc2ccccc2O1
InChIInChI=1S/C14H18N2O5/c17-11(13(18)19)5-6-15-14(20)16-8-10-7-9-3-1-2-4-12(9)21-10/h1-4,10-11,17H,5-8H2,(H,18,19)(H2,15,16,20)
InChIKeyNBZJSFKNVZLWEJ-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.12
Rot. Bonds6

About 4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid

4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid (PubChem CID 107839615) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid
PubChem CID107839615
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)NCC1Cc2ccccc2O1
InChIInChI=1S/C14H18N2O5/c17-11(13(18)19)5-6-15-14(20)16-8-10-7-9-3-1-2-4-12(9)21-10/h1-4,10-11,17H,5-8H2,(H,18,19)(H2,15,16,20)
InChIKeyNBZJSFKNVZLWEJ-UHFFFAOYSA-N
XLogP0.12
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid
CID 107839616
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
CID 62229922
(2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid
CID 107827468
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(5-methoxypentyl)urea
CID 86870911
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104043
4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76937693
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-hydroxypentanamide
CID 79192348
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,2-diphenylacetamide
CID 71897392
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2-imidazol-1-ylethyl)urea
CID 51083645
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 51078485
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3,3-diphenylpropanamide
CID 55613114
1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 94181052

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid (CID 107839615) is 4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid is O=C(NCCC(O)C(=O)O)NCC1Cc2ccccc2O1.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid?
The InChIKey is NBZJSFKNVZLWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c17-11(13(18)19)5-6-15-14(20)16-8-10-7-9-3-1-2-4-12(9)21-10/h1-4,10-11,17H,5-8H2,(H,18,19)(H2,15,16,20).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid?
4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid is sourced from PubChem (CID 107839615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).