(2R)-2-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid

C21H19FN2O4 — CID 124705160

IUPAC(2R)-2-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2cc(F)ccc12)NC(=O)[C@@H]1OCCc2ccccc21
InChIInChI=1S/C21H19FN2O4/c22-14-5-6-15-13(11-23-17(15)10-14)9-18(21(26)27)24-20(25)19-16-4-2-1-3-12(16)7-8-28-19/h1-6,10-11,18-19,23H,7-9H2,(H,24,25)(H,26,27)/t18-,19-/m1/s1
InChIKeySRZVEVGRLPUBAK-RTBURBONSA-N
MW382.39 g/mol
LogP2.73
Rot. Bonds5

About (2R)-2-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid

(2R)-2-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid (PubChem CID 124705160) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is (2R)-2-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
PubChem CID124705160
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Name(2R)-2-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2cc(F)ccc12)NC(=O)[C@@H]1OCCc2ccccc21
InChIInChI=1S/C21H19FN2O4/c22-14-5-6-15-13(11-23-17(15)10-14)9-18(21(26)27)24-20(25)19-16-4-2-1-3-12(16)7-8-28-19/h1-6,10-11,18-19,23H,7-9H2,(H,24,25)(H,26,27)/t18-,19-/m1/s1
InChIKeySRZVEVGRLPUBAK-RTBURBONSA-N
XLogP2.73
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(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 124705169
(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)-3-(6-fluoro-1H-indol-3-yl)-2-[[2-[(2R)-oxolan-2-yl]acetyl]amino]propanoic acid
CID 124705140
(2S)-2-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 97233878
(2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid
CID 107821538
3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309421
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 94021235
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-[[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 124684458
2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 146075876
3-(6-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid (CID 124705160) is (2R)-2-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid is O=C(O)[C@@H](Cc1c[nH]c2cc(F)ccc12)NC(=O)[C@@H]1OCCc2ccccc21.
What is the InChIKey of (2R)-2-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
The InChIKey is SRZVEVGRLPUBAK-RTBURBONSA-N. The full InChI is InChI=1S/C21H19FN2O4/c22-14-5-6-15-13(11-23-17(15)10-14)9-18(21(26)27)24-20(25)19-16-4-2-1-3-12(16)7-8-28-19/h1-6,10-11,18-19,23H,7-9H2,(H,24,25)(H,26,27)/t18-,19-/m1/s1.
What are the key properties of (2R)-2-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
(2R)-2-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid has a molecular weight of 382.39 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 124705160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).