(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid

C17H19BrN2O4 — CID 124705230

IUPAC(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid
SMILESO=C(N[C@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O)[C@H]1CCCOC1
InChIInChI=1S/C17H19BrN2O4/c18-12-3-4-14-13(7-12)11(8-19-14)6-15(17(22)23)20-16(21)10-2-1-5-24-9-10/h3-4,7-8,10,15,19H,1-2,5-6,9H2,(H,20,21)(H,22,23)/t10-,15+/m0/s1
InChIKeyCVZNTAOAYUSBDO-ZUZCIYMTSA-N
MW395.25 g/mol
LogP2.47
Rot. Bonds5

About (2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid

(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid (PubChem CID 124705230) has the molecular formula C17H19BrN2O4 and a molecular weight of 395.25 g/mol. Its IUPAC name is (2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid
PubChem CID124705230
Molecular FormulaC17H19BrN2O4
Molecular Weight395.25 g/mol
Exact Mass394.05
IUPAC Name(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid
SMILESO=C(N[C@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O)[C@H]1CCCOC1
InChIInChI=1S/C17H19BrN2O4/c18-12-3-4-14-13(7-12)11(8-19-14)6-15(17(22)23)20-16(21)10-2-1-5-24-9-10/h3-4,7-8,10,15,19H,1-2,5-6,9H2,(H,20,21)(H,22,23)/t10-,15+/m0/s1
InChIKeyCVZNTAOAYUSBDO-ZUZCIYMTSA-N
XLogP2.47
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid
CID 119257943
3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid
CID 119257948
(2S)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid
CID 125120306
3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
CID 119257930
3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid
CID 119257910
3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 119257947
3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid
CID 119257952
3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 119257938
(2R)-3-(1H-indol-3-yl)-2-[[3-(oxan-3-yl)benzoyl]amino]propanoic acid
CID 167834842
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126
3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid
CID 120519001
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid
CID 124705255

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid (CID 124705230) is (2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid is O=C(N[C@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O)[C@H]1CCCOC1.
What is the InChIKey of (2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid?
The InChIKey is CVZNTAOAYUSBDO-ZUZCIYMTSA-N. The full InChI is InChI=1S/C17H19BrN2O4/c18-12-3-4-14-13(7-12)11(8-19-14)6-15(17(22)23)20-16(21)10-2-1-5-24-9-10/h3-4,7-8,10,15,19H,1-2,5-6,9H2,(H,20,21)(H,22,23)/t10-,15+/m0/s1.
What are the key properties of (2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid?
(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid has a molecular weight of 395.25 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 124705230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).