(2S)-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-(4-hydroxyphenyl)propanoic acid

C18H19NO4 — CID 167825475

IUPAC(2S)-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)NCC1Cc2ccccc2O1
InChIInChI=1S/C18H19NO4/c20-14-7-5-12(6-8-14)9-16(18(21)22)19-11-15-10-13-3-1-2-4-17(13)23-15/h1-8,15-16,19-20H,9-11H2,(H,21,22)/t15?,16-/m0/s1
InChIKeyUMTMQLIXKBZSNG-LYKKTTPLSA-N
MW313.35 g/mol
LogP1.98
Rot. Bonds6

About (2S)-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 167825475) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-(4-hydroxyphenyl)propanoic acid
PubChem CID167825475
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(2S)-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)NCC1Cc2ccccc2O1
InChIInChI=1S/C18H19NO4/c20-14-7-5-12(6-8-14)9-16(18(21)22)19-11-15-10-13-3-1-2-4-17(13)23-15/h1-8,15-16,19-20H,9-11H2,(H,21,22)/t15?,16-/m0/s1
InChIKeyUMTMQLIXKBZSNG-LYKKTTPLSA-N
XLogP1.98
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-phenylpropan-1-ol
CID 66363184
3-(4-hydroxyphenyl)-2-(oxiran-2-ylmethylamino)propanoic acid;2-methylprop-2-enoic acid
CID 175588100
5-(2,3-dihydro-1-benzofuran-2-ylmethylamino)furan-2-carboxylic acid
CID 62233383
2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 108797614
(2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid
CID 107827468
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
CID 62229922
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butanamide
CID 115676291
5-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)furan-2-carboxamide
CID 46400999
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-2-[[(2S)-2-[3-(2,3-dihydro-1-benzofuran-2-yl)propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 70369136
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)aniline
CID 54888631
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3,3-diphenylpropanamide
CID 55613114

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-(4-hydroxyphenyl)propanoic acid (CID 167825475) is (2S)-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-(4-hydroxyphenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(O)cc1)NCC1Cc2ccccc2O1.
What is the InChIKey of (2S)-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is UMTMQLIXKBZSNG-LYKKTTPLSA-N. The full InChI is InChI=1S/C18H19NO4/c20-14-7-5-12(6-8-14)9-16(18(21)22)19-11-15-10-13-3-1-2-4-17(13)23-15/h1-8,15-16,19-20H,9-11H2,(H,21,22)/t15?,16-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 313.35 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 167825475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).