(2S)-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-3-methylbutanoic acid

C15H17BrN2O3 — CID 39310431

IUPAC(2S)-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Cn1ccc2cc(Br)ccc21)C(=O)O
InChIInChI=1S/C15H17BrN2O3/c1-9(2)14(15(20)21)17-13(19)8-18-6-5-10-7-11(16)3-4-12(10)18/h3-7,9,14H,8H2,1-2H3,(H,17,19)(H,20,21)/t14-/m0/s1
InChIKeyLTNMIUMXDDLLJW-AWEZNQCLSA-N
MW353.22 g/mol
LogP2.63
Rot. Bonds5

About (2S)-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 39310431) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is (2S)-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID39310431
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name(2S)-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Cn1ccc2cc(Br)ccc21)C(=O)O
InChIInChI=1S/C15H17BrN2O3/c1-9(2)14(15(20)21)17-13(19)8-18-6-5-10-7-11(16)3-4-12(10)18/h3-7,9,14H,8H2,1-2H3,(H,17,19)(H,20,21)/t14-/m0/s1
InChIKeyLTNMIUMXDDLLJW-AWEZNQCLSA-N
XLogP2.63
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromoindol-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 40631420
2-[[2-(6-bromoindol-1-yl)acetyl]amino]-3-methylpentanoic acid
CID 75117800
(2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid
CID 45490726
2-(6-bromoindol-1-yl)-N-(3-methylbutan-2-yl)acetamide
CID 116621827
2-(5-bromoindol-1-yl)-N-(4-bromophenyl)acetamide
CID 4291378
2-[[2-(6-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid
CID 75117669
2-[[2-(5-chloroindol-1-yl)acetyl]amino]propanoic acid
CID 53368015
N-(2-bromo-4,5-dimethylphenyl)-2-(5-bromoindol-1-yl)acetamide
CID 4048909
(2S)-2-[[2-(5-methoxyindol-1-yl)acetyl]amino]propanoic acid
CID 39377928
2-(5-bromoindol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 42537123
N-[(5-bromoindol-1-yl)methyl]acetamide
CID 173119259
(2S)-3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 61137273

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-3-methylbutanoic acid (CID 39310431) is (2S)-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)Cn1ccc2cc(Br)ccc21)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is LTNMIUMXDDLLJW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-9(2)14(15(20)21)17-13(19)8-18-6-5-10-7-11(16)3-4-12(10)18/h3-7,9,14H,8H2,1-2H3,(H,17,19)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 353.22 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 39310431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).