(2S)-2-(1H-indol-3-ylmethyl)-2-(methylamino)-4-phenyl-3-sulfanylidenebutanoic acid

C20H20N2O2S — CID 88778493

IUPAC(2S)-2-(1H-indol-3-ylmethyl)-2-(methylamino)-4-phenyl-3-sulfanylidenebutanoic acid
SMILESCN[C@@](Cc1c[nH]c2ccccc12)(C(=O)O)C(=S)Cc1ccccc1
InChIInChI=1S/C20H20N2O2S/c1-21-20(19(23)24,18(25)11-14-7-3-2-4-8-14)12-15-13-22-17-10-6-5-9-16(15)17/h2-10,13,21-22H,11-12H2,1H3,(H,23,24)/t20-/m1/s1
InChIKeyXFOBUCXCNBPJAU-HXUWFJFHSA-N
MW352.46 g/mol
LogP3.37
Rot. Bonds7

About (2S)-2-(1H-indol-3-ylmethyl)-2-(methylamino)-4-phenyl-3-sulfanylidenebutanoic acid

(2S)-2-(1H-indol-3-ylmethyl)-2-(methylamino)-4-phenyl-3-sulfanylidenebutanoic acid (PubChem CID 88778493) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is (2S)-2-(1H-indol-3-ylmethyl)-2-(methylamino)-4-phenyl-3-sulfanylidenebutanoic acid.

Molecular Properties

Compound Name(2S)-2-(1H-indol-3-ylmethyl)-2-(methylamino)-4-phenyl-3-sulfanylidenebutanoic acid
PubChem CID88778493
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name(2S)-2-(1H-indol-3-ylmethyl)-2-(methylamino)-4-phenyl-3-sulfanylidenebutanoic acid
SMILESCN[C@@](Cc1c[nH]c2ccccc12)(C(=O)O)C(=S)Cc1ccccc1
InChIInChI=1S/C20H20N2O2S/c1-21-20(19(23)24,18(25)11-14-7-3-2-4-8-14)12-15-13-22-17-10-6-5-9-16(15)17/h2-10,13,21-22H,11-12H2,1H3,(H,23,24)/t20-/m1/s1
InChIKeyXFOBUCXCNBPJAU-HXUWFJFHSA-N
XLogP3.37
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2S)-2-(1H-indol-3-ylmethyl)-2-(methylamino)-4-phenyl-3-sulfanylidenebutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid
CID 131861754
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
[2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium
CID 91357862
3-(1H-indol-3-yl)-2,2-dimethyl-N-(2-phenylethyl)propanamide
CID 23356005
3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid
CID 88772497
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 113086281
2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid
CID 59215234
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 57089143
2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 21116792
(2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid
CID 11601732
(2R)-2-amino-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)propanoic acid
CID 70101978
2-(1H-indol-3-ylmethyl)-2-methyl-N-(2-phenylethyl)butanamide
CID 54112601

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-indol-3-ylmethyl)-2-(methylamino)-4-phenyl-3-sulfanylidenebutanoic acid?
The IUPAC name of (2S)-2-(1H-indol-3-ylmethyl)-2-(methylamino)-4-phenyl-3-sulfanylidenebutanoic acid (CID 88778493) is (2S)-2-(1H-indol-3-ylmethyl)-2-(methylamino)-4-phenyl-3-sulfanylidenebutanoic acid.
What is the SMILES notation for (2S)-2-(1H-indol-3-ylmethyl)-2-(methylamino)-4-phenyl-3-sulfanylidenebutanoic acid?
The canonical SMILES for (2S)-2-(1H-indol-3-ylmethyl)-2-(methylamino)-4-phenyl-3-sulfanylidenebutanoic acid is CN[C@@](Cc1c[nH]c2ccccc12)(C(=O)O)C(=S)Cc1ccccc1.
What is the InChIKey of (2S)-2-(1H-indol-3-ylmethyl)-2-(methylamino)-4-phenyl-3-sulfanylidenebutanoic acid?
The InChIKey is XFOBUCXCNBPJAU-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-21-20(19(23)24,18(25)11-14-7-3-2-4-8-14)12-15-13-22-17-10-6-5-9-16(15)17/h2-10,13,21-22H,11-12H2,1H3,(H,23,24)/t20-/m1/s1.
What are the key properties of (2S)-2-(1H-indol-3-ylmethyl)-2-(methylamino)-4-phenyl-3-sulfanylidenebutanoic acid?
(2S)-2-(1H-indol-3-ylmethyl)-2-(methylamino)-4-phenyl-3-sulfanylidenebutanoic acid has a molecular weight of 352.46 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-indol-3-ylmethyl)-2-(methylamino)-4-phenyl-3-sulfanylidenebutanoic acid is sourced from PubChem (CID 88778493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).