(2S)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid

C16H17BrN2O5 — CID 125120306

IUPAC(2S)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccc(Br)cc12)NC(=O)[C@@H]1COCCO1
InChIInChI=1S/C16H17BrN2O5/c17-10-1-2-12-11(6-10)9(7-18-12)5-13(16(21)22)19-15(20)14-8-23-3-4-24-14/h1-2,6-7,13-14,18H,3-5,8H2,(H,19,20)(H,21,22)/t13-,14-/m0/s1
InChIKeyZGABASQHIYQXKE-KBPBESRZSA-N
MW397.23 g/mol
LogP1.46
Rot. Bonds5

About (2S)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid

(2S)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid (PubChem CID 125120306) has the molecular formula C16H17BrN2O5 and a molecular weight of 397.23 g/mol. Its IUPAC name is (2S)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid
PubChem CID125120306
Molecular FormulaC16H17BrN2O5
Molecular Weight397.23 g/mol
Exact Mass396.03
IUPAC Name(2S)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccc(Br)cc12)NC(=O)[C@@H]1COCCO1
InChIInChI=1S/C16H17BrN2O5/c17-10-1-2-12-11(6-10)9(7-18-12)5-13(16(21)22)19-15(20)14-8-23-3-4-24-14/h1-2,6-7,13-14,18H,3-5,8H2,(H,19,20)(H,21,22)/t13-,14-/m0/s1
InChIKeyZGABASQHIYQXKE-KBPBESRZSA-N
XLogP1.46
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromo-1H-indol-3-yl)-2-(oxolane-2-carbonylamino)propanoic acid
CID 119257948
(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid
CID 124705230
3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid
CID 119257943
3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid
CID 119257910
3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
CID 119257930
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
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid
CID 124705255
3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 119257938
(2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[(2R)-oxolane-2-carbonyl]amino]propanoic acid
CID 124705169
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126
(2S)-2-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 97233878

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid (CID 125120306) is (2S)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccc(Br)cc12)NC(=O)[C@@H]1COCCO1.
What is the InChIKey of (2S)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid?
The InChIKey is ZGABASQHIYQXKE-KBPBESRZSA-N. The full InChI is InChI=1S/C16H17BrN2O5/c17-10-1-2-12-11(6-10)9(7-18-12)5-13(16(21)22)19-15(20)14-8-23-3-4-24-14/h1-2,6-7,13-14,18H,3-5,8H2,(H,19,20)(H,21,22)/t13-,14-/m0/s1.
What are the key properties of (2S)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid?
(2S)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid has a molecular weight of 397.23 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 125120306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).