(2R)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(6-methyl-1H-indol-3-yl)propanoic acid

C22H22N2O4 — CID 169442459

IUPAC(2R)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(6-methyl-1H-indol-3-yl)propanoic acid
SMILESCc1ccc2c(C[C@@H](NC(=O)C3OCCc4ccccc43)C(=O)O)c[nH]c2c1
InChIInChI=1S/C22H22N2O4/c1-13-6-7-16-15(12-23-18(16)10-13)11-19(22(26)27)24-21(25)20-17-5-3-2-4-14(17)8-9-28-20/h2-7,10,12,19-20,23H,8-9,11H2,1H3,(H,24,25)(H,26,27)/t19-,20?/m1/s1
InChIKeyPLCGVWUZZHCUSO-FIWHBWSRSA-N
MW378.43 g/mol
LogP2.90
Rot. Bonds5

About (2R)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(6-methyl-1H-indol-3-yl)propanoic acid

(2R)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(6-methyl-1H-indol-3-yl)propanoic acid (PubChem CID 169442459) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2R)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(6-methyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(6-methyl-1H-indol-3-yl)propanoic acid
PubChem CID169442459
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(2R)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(6-methyl-1H-indol-3-yl)propanoic acid
SMILESCc1ccc2c(C[C@@H](NC(=O)C3OCCc4ccccc43)C(=O)O)c[nH]c2c1
InChIInChI=1S/C22H22N2O4/c1-13-6-7-16-15(12-23-18(16)10-13)11-19(22(26)27)24-21(25)20-17-5-3-2-4-14(17)8-9-28-20/h2-7,10,12,19-20,23H,8-9,11H2,1H3,(H,24,25)(H,26,27)/t19-,20?/m1/s1
InChIKeyPLCGVWUZZHCUSO-FIWHBWSRSA-N
XLogP2.90
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 124705160
(2R)-2-[[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 125131570
2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid
CID 54884048
(2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid
CID 107821538
(2S)-2-[[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 99775861
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid
CID 124705255
(2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[(2R)-oxolane-2-carbonyl]amino]propanoic acid
CID 124705169
(2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10454147
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid
CID 166609016
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 110210398
(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 1078077

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(6-methyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(6-methyl-1H-indol-3-yl)propanoic acid (CID 169442459) is (2R)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(6-methyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(6-methyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(6-methyl-1H-indol-3-yl)propanoic acid is Cc1ccc2c(C[C@@H](NC(=O)C3OCCc4ccccc43)C(=O)O)c[nH]c2c1.
What is the InChIKey of (2R)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(6-methyl-1H-indol-3-yl)propanoic acid?
The InChIKey is PLCGVWUZZHCUSO-FIWHBWSRSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-13-6-7-16-15(12-23-18(16)10-13)11-19(22(26)27)24-21(25)20-17-5-3-2-4-14(17)8-9-28-20/h2-7,10,12,19-20,23H,8-9,11H2,1H3,(H,24,25)(H,26,27)/t19-,20?/m1/s1.
What are the key properties of (2R)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(6-methyl-1H-indol-3-yl)propanoic acid?
(2R)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(6-methyl-1H-indol-3-yl)propanoic acid has a molecular weight of 378.43 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(6-methyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 169442459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).