(2R)-2-[[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C22H22N2O4 — CID 125131570

IUPAC(2R)-2-[[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(C[C@@H]1OCCc2ccccc21)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H22N2O4/c25-21(12-20-17-7-2-1-5-14(17)9-10-28-20)24-19(22(26)27)11-15-13-23-18-8-4-3-6-16(15)18/h1-8,13,19-20,23H,9-12H2,(H,24,25)(H,26,27)/t19-,20+/m1/s1
InChIKeyJHZAPNACRUYFMX-UXHICEINSA-N
MW378.43 g/mol
LogP2.98
Rot. Bonds6

About (2R)-2-[[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 125131570) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2R)-2-[[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID125131570
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(2R)-2-[[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(C[C@@H]1OCCc2ccccc21)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H22N2O4/c25-21(12-20-17-7-2-1-5-14(17)9-10-28-20)24-19(22(26)27)11-15-13-23-18-8-4-3-6-16(15)18/h1-8,13,19-20,23H,9-12H2,(H,24,25)(H,26,27)/t19-,20+/m1/s1
InChIKeyJHZAPNACRUYFMX-UXHICEINSA-N
XLogP2.98
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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(2R)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(6-methyl-1H-indol-3-yl)propanoic acid
CID 169442459
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CID 110210398
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CID 10454147
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CID 19785881
2-[[2-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 91927906
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 125131570) is (2R)-2-[[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(C[C@@H]1OCCc2ccccc21)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is JHZAPNACRUYFMX-UXHICEINSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-21(12-20-17-7-2-1-5-14(17)9-10-28-20)24-19(22(26)27)11-15-13-23-18-8-4-3-6-16(15)18/h1-8,13,19-20,23H,9-12H2,(H,24,25)(H,26,27)/t19-,20+/m1/s1.
What are the key properties of (2R)-2-[[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 378.43 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 125131570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).