3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid

C16H19BrN2O3S — CID 119257938

IUPAC3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
SMILESCSCC(C)C(=O)NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C16H19BrN2O3S/c1-9(8-23-2)15(20)19-14(16(21)22)5-10-7-18-13-4-3-11(17)6-12(10)13/h3-4,6-7,9,14,18H,5,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyAKVCOHGJIMPANQ-UHFFFAOYSA-N
MW399.31 g/mol
LogP3.04
Rot. Bonds7

About 3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid

3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid (PubChem CID 119257938) has the molecular formula C16H19BrN2O3S and a molecular weight of 399.31 g/mol. Its IUPAC name is 3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
PubChem CID119257938
Molecular FormulaC16H19BrN2O3S
Molecular Weight399.31 g/mol
Exact Mass398.03
IUPAC Name3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
SMILESCSCC(C)C(=O)NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C16H19BrN2O3S/c1-9(8-23-2)15(20)19-14(16(21)22)5-10-7-18-13-4-3-11(17)6-12(10)13/h3-4,6-7,9,14,18H,5,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyAKVCOHGJIMPANQ-UHFFFAOYSA-N
XLogP3.04
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid with MolForge

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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-(3-methylbutanoylamino)propanoic acid
CID 119257952
3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
CID 119257930
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-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
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-[[2-(acetylsulfanylmethyl)-3-(3-bromophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 54095502
(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)-2-[(5-bromo-1H-indole-3-carbonyl)amino]-4-methylpentanoic acid
CID 154742327

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid?
The IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid (CID 119257938) is 3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid.
What is the SMILES notation for 3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid?
The canonical SMILES for 3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid is CSCC(C)C(=O)NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O.
What is the InChIKey of 3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid?
The InChIKey is AKVCOHGJIMPANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O3S/c1-9(8-23-2)15(20)19-14(16(21)22)5-10-7-18-13-4-3-11(17)6-12(10)13/h3-4,6-7,9,14,18H,5,8H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid?
3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid has a molecular weight of 399.31 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid is sourced from PubChem (CID 119257938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).