3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid

C14H16N2O4 — CID 64894336

IUPAC3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C14H16N2O4/c1-8(16-14(19)10(15)7-13(17)18)12-6-9-4-2-3-5-11(9)20-12/h2-6,8,10H,7,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyQEFCXZGJZBUEKH-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.41
Rot. Bonds5

About 3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid

3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 64894336) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid
PubChem CID64894336
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C14H16N2O4/c1-8(16-14(19)10(15)7-13(17)18)12-6-9-4-2-3-5-11(9)20-12/h2-6,8,10H,7,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyQEFCXZGJZBUEKH-UHFFFAOYSA-N
XLogP1.41
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[1-(1-benzofuran-2-yl)ethyl]pentanamide
CID 107568604
(2S)-2-amino-N-[1-(1-benzofuran-2-yl)ethyl]propanamide;hydrochloride
CID 119272375
3-amino-N-[1-(1-benzofuran-2-yl)ethyl]butanamide
CID 60836169
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366962
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366960
(3S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(carbamoylamino)-3-phenylpropanamide
CID 26132466
2-amino-N-[1-(1-benzofuran-2-yl)ethyl]-2-ethylbutanamide
CID 79809165
N-[1-(1-benzofuran-2-yl)ethyl]-2-(3,5-dimethylanilino)propanamide
CID 112811052
(2R)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 38929440
(2R)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 38929442
2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]propanediamide
CID 94056544
2-(benzhydrylamino)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]acetamide
CID 8596608

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid (CID 64894336) is 3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid is CC(NC(=O)C(N)CC(=O)O)c1cc2ccccc2o1.
What is the InChIKey of 3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid?
The InChIKey is QEFCXZGJZBUEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-8(16-14(19)10(15)7-13(17)18)12-6-9-4-2-3-5-11(9)20-12/h2-6,8,10H,7,15H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid?
3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 276.29 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64894336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).