3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoyl-methylamino]propanoic acid

C14H17ClN2O4 — CID 122009807

IUPAC3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C14H17ClN2O4/c1-17(4-2-12(18)19)14(20)16-8-10-7-11(15)6-9-3-5-21-13(9)10/h6-7H,2-5,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyAIPUEYLGOHBZHP-UHFFFAOYSA-N
MW312.75 g/mol
LogP1.89
Rot. Bonds5

About 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoyl-methylamino]propanoic acid

3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoyl-methylamino]propanoic acid (PubChem CID 122009807) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoyl-methylamino]propanoic acid
PubChem CID122009807
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C14H17ClN2O4/c1-17(4-2-12(18)19)14(20)16-8-10-7-11(15)6-9-3-5-21-13(9)10/h6-7H,2-5,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyAIPUEYLGOHBZHP-UHFFFAOYSA-N
XLogP1.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 139022013
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid
CID 113403387
3-[(4-chloro-2-iodophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 122012063
2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073245
4-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-N-methylbenzamide
CID 75519974
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852664
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one
CID 115796413
3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
CID 113381738
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(ethylamino)propan-2-one
CID 116562535
(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
CID 114982869
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-3-methylbutanoic acid
CID 105353774
3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62532266

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoyl-methylamino]propanoic acid (CID 122009807) is 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)NCc1cc(Cl)cc2c1OCC2.
What is the InChIKey of 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoyl-methylamino]propanoic acid?
The InChIKey is AIPUEYLGOHBZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-17(4-2-12(18)19)14(20)16-8-10-7-11(15)6-9-3-5-21-13(9)10/h6-7H,2-5,8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoyl-methylamino]propanoic acid?
3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoyl-methylamino]propanoic acid has a molecular weight of 312.75 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122009807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).