2-[3-[[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid

C18H17NO5 — CID 125150216

IUPAC2-[3-[[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CNC(=O)[C@@H]2COc3ccccc32)c1
InChIInChI=1S/C18H17NO5/c20-17(21)11-23-13-5-3-4-12(8-13)9-19-18(22)15-10-24-16-7-2-1-6-14(15)16/h1-8,15H,9-11H2,(H,19,22)(H,20,21)/t15-/m1/s1
InChIKeyCIGMUEPWNABYMC-OAHLLOKOSA-N
MW327.34 g/mol
LogP1.94
Rot. Bonds6

About 2-[3-[[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid

2-[3-[[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid (PubChem CID 125150216) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[3-[[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid
PubChem CID125150216
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name2-[3-[[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CNC(=O)[C@@H]2COc3ccccc32)c1
InChIInChI=1S/C18H17NO5/c20-17(21)11-23-13-5-3-4-12(8-13)9-19-18(22)15-10-24-16-7-2-1-6-14(15)16/h1-8,15H,9-11H2,(H,19,22)(H,20,21)/t15-/m1/s1
InChIKeyCIGMUEPWNABYMC-OAHLLOKOSA-N
XLogP1.94
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-[[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[3-[[[(3R)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid
CID 125150215
N-[[3-(bromomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 114313112
2-[3-[(spiro[2.2]pentane-2-carbonylamino)methyl]phenoxy]acetic acid
CID 122107946
2-[3-[[[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid
CID 125131749
2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid
CID 120527385
N-[[3-(phenoxymethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55904380
2-[3-[[[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid
CID 119246486
2-[3-[[(1-methylsulfonylcyclopentanecarbonyl)amino]methyl]phenoxy]acetic acid
CID 119246792
2-[3-[(cyclohexylamino)methyl]phenoxy]acetic acid
CID 102535848
N-(2-amino-2-hydroxyiminoethyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 77020893
2-[3-[[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]phenoxy]acetic acid
CID 119246569
N-[[3-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 47087961

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid (CID 125150216) is 2-[3-[[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid is O=C(O)COc1cccc(CNC(=O)[C@@H]2COc3ccccc32)c1.
What is the InChIKey of 2-[3-[[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is CIGMUEPWNABYMC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17NO5/c20-17(21)11-23-13-5-3-4-12(8-13)9-19-18(22)15-10-24-16-7-2-1-6-14(15)16/h1-8,15H,9-11H2,(H,19,22)(H,20,21)/t15-/m1/s1.
What are the key properties of 2-[3-[[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid?
2-[3-[[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 327.34 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 125150216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).