3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid

C16H19BrN2O3 — CID 119257952

IUPAC3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid
SMILESCC(C)CC(=O)NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C16H19BrN2O3/c1-9(2)5-15(20)19-14(16(21)22)6-10-8-18-13-4-3-11(17)7-12(10)13/h3-4,7-9,14,18H,5-6H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyUZPFPPSMFMYELC-UHFFFAOYSA-N
MW367.24 g/mol
LogP3.09
Rot. Bonds6

About 3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid

3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid (PubChem CID 119257952) has the molecular formula C16H19BrN2O3 and a molecular weight of 367.24 g/mol. Its IUPAC name is 3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid
PubChem CID119257952
Molecular FormulaC16H19BrN2O3
Molecular Weight367.24 g/mol
Exact Mass366.06
IUPAC Name3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid
SMILESCC(C)CC(=O)NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C16H19BrN2O3/c1-9(2)5-15(20)19-14(16(21)22)6-10-8-18-13-4-3-11(17)7-12(10)13/h3-4,7-9,14,18H,5-6H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyUZPFPPSMFMYELC-UHFFFAOYSA-N
XLogP3.09
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 119257947
3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
CID 119257930
3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 119257938
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126
3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid
CID 119257910
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)-2-[(5-bromo-1H-indole-3-carbonyl)amino]-4-methylpentanoic acid
CID 154742327
N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide
CID 110286559
(2S)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid
CID 125120306
(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid
CID 124705230
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid?
The IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid (CID 119257952) is 3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid.
What is the SMILES notation for 3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid?
The canonical SMILES for 3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid is CC(C)CC(=O)NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O.
What is the InChIKey of 3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid?
The InChIKey is UZPFPPSMFMYELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O3/c1-9(2)5-15(20)19-14(16(21)22)6-10-8-18-13-4-3-11(17)7-12(10)13/h3-4,7-9,14,18H,5-6H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid?
3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid has a molecular weight of 367.24 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid is sourced from PubChem (CID 119257952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).