(2R)-3-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)propanoic acid

C20H22N2O3 — CID 167898826

IUPAC(2R)-3-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NCc1cc2c(o1)CCCC2
InChIInChI=1S/C20H22N2O3/c23-20(24)18(10-14-11-21-17-7-3-2-6-16(14)17)22-12-15-9-13-5-1-4-8-19(13)25-15/h2-3,6-7,9,11,18,21-22H,1,4-5,8,10,12H2,(H,23,24)/t18-/m1/s1
InChIKeyCPAASJCZECARGZ-GOSISDBHSA-N
MW338.41 g/mol
LogP3.43
Rot. Bonds6

About (2R)-3-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)propanoic acid

(2R)-3-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)propanoic acid (PubChem CID 167898826) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)propanoic acid
PubChem CID167898826
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NCc1cc2c(o1)CCCC2
InChIInChI=1S/C20H22N2O3/c23-20(24)18(10-14-11-21-17-7-3-2-6-16(14)17)22-12-15-9-13-5-1-4-8-19(13)25-15/h2-3,6-7,9,11,18,21-22H,1,4-5,8,10,12H2,(H,23,24)/t18-/m1/s1
InChIKeyCPAASJCZECARGZ-GOSISDBHSA-N
XLogP3.43
TPSA78.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)acetic acid
CID 166263876
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
3-[5-[[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212879
(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987410
(2R)-2-[(4-bromothiophen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997517
(2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid
CID 153333033
(2R)-2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987962
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 68812625
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 110210398
(2S)-2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987888

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)propanoic acid (CID 167898826) is (2R)-3-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)propanoic acid is O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NCc1cc2c(o1)CCCC2.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)propanoic acid?
The InChIKey is CPAASJCZECARGZ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-20(24)18(10-14-11-21-17-7-3-2-6-16(14)17)22-12-15-9-13-5-1-4-8-19(13)25-15/h2-3,6-7,9,11,18,21-22H,1,4-5,8,10,12H2,(H,23,24)/t18-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)propanoic acid has a molecular weight of 338.41 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 167898826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).