2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid

C15H18N2O3S — CID 56920071

IUPAC2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cn1ccc2ccccc21)C(=O)O
InChIInChI=1S/C15H18N2O3S/c1-21-9-7-12(15(19)20)16-14(18)10-17-8-6-11-4-2-3-5-13(11)17/h2-6,8,12H,7,9-10H2,1H3,(H,16,18)(H,19,20)
InChIKeyLHXBUJNLRXGPLP-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.96
Rot. Bonds7

About 2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid

2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 56920071) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID56920071
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cn1ccc2ccccc21)C(=O)O
InChIInChI=1S/C15H18N2O3S/c1-21-9-7-12(15(19)20)16-14(18)10-17-8-6-11-4-2-3-5-13(11)17/h2-6,8,12H,7,9-10H2,1H3,(H,16,18)(H,19,20)
InChIKeyLHXBUJNLRXGPLP-UHFFFAOYSA-N
XLogP1.96
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-indol-1-ylacetyl)amino]butanoic acid
CID 119223861
4-methylsulfanyl-2-[[2-(5-phenylmethoxyindol-1-yl)acetyl]amino]butanoic acid
CID 75117736
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-indol-1-ylacetamide
CID 124627084
(2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 91640647
(2R)-2-[(2-indol-1-ylacetyl)amino]-2-phenylacetic acid
CID 45491721
(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 141307777
4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43238667
(2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
CID 61152547
(2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
CID 51048855
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43091792
4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid
CID 82031433
(2S)-2-[(1-benzylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 91639240

Frequently Asked Questions

What is the IUPAC name of 2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid (CID 56920071) is 2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Cn1ccc2ccccc21)C(=O)O.
What is the InChIKey of 2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is LHXBUJNLRXGPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-21-9-7-12(15(19)20)16-14(18)10-17-8-6-11-4-2-3-5-13(11)17/h2-6,8,12H,7,9-10H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid?
2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 306.39 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 56920071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).