(2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]butanoic acid

C14H17BrN2O4 — CID 104703218

IUPAC(2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]butanoic acid
SMILESCC[C@@H](NC(=O)NCc1cc(Br)cc2c1OCC2)C(=O)O
InChIInChI=1S/C14H17BrN2O4/c1-2-11(13(18)19)17-14(20)16-7-9-6-10(15)5-8-3-4-21-12(8)9/h5-6,11H,2-4,7H2,1H3,(H,18,19)(H2,16,17,20)/t11-/m1/s1
InChIKeyYDZGOEHDTZTPIG-LLVKDONJSA-N
MW357.20 g/mol
LogP2.05
Rot. Bonds5

About (2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]butanoic acid

(2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]butanoic acid (PubChem CID 104703218) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is (2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]butanoic acid
PubChem CID104703218
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name(2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]butanoic acid
SMILESCC[C@@H](NC(=O)NCc1cc(Br)cc2c1OCC2)C(=O)O
InChIInChI=1S/C14H17BrN2O4/c1-2-11(13(18)19)17-14(20)16-7-9-6-10(15)5-8-3-4-21-12(8)9/h5-6,11H,2-4,7H2,1H3,(H,18,19)(H2,16,17,20)/t11-/m1/s1
InChIKeyYDZGOEHDTZTPIG-LLVKDONJSA-N
XLogP2.05
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutanamide
CID 104702736
3-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pentanamide
CID 104702478
2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylbutanamide
CID 104702479
(2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide
CID 104702531
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea
CID 104702895
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]hexanamide
CID 104702617
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide
CID 113443019
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpentanamide
CID 104702557
(3Z)-3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-hydroxyimino-2-methylpropanamide
CID 104703268
2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbutanamide
CID 104702546
2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide
CID 104702554
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-hydroxybenzamide
CID 104702882

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of (2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]butanoic acid (CID 104703218) is (2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for (2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]butanoic acid is CC[C@@H](NC(=O)NCc1cc(Br)cc2c1OCC2)C(=O)O.
What is the InChIKey of (2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is YDZGOEHDTZTPIG-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-2-11(13(18)19)17-14(20)16-7-9-6-10(15)5-8-3-4-21-12(8)9/h5-6,11H,2-4,7H2,1H3,(H,18,19)(H2,16,17,20)/t11-/m1/s1.
What are the key properties of (2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]butanoic acid?
(2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 357.20 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 104703218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).