(2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoic acid

C21H22N2O3S — CID 91640647

IUPAC(2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc2ccn(Cc3ccccc3)c2c1)C(=O)O
InChIInChI=1S/C21H22N2O3S/c1-27-12-10-18(21(25)26)22-20(24)17-8-7-16-9-11-23(19(16)13-17)14-15-5-3-2-4-6-15/h2-9,11,13,18H,10,12,14H2,1H3,(H,22,24)(H,25,26)/t18-/m0/s1
InChIKeyQLDJQFPSPVIJQG-SFHVURJKSA-N
MW382.49 g/mol
LogP3.63
Rot. Bonds8

About (2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 91640647) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID91640647
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc2ccn(Cc3ccccc3)c2c1)C(=O)O
InChIInChI=1S/C21H22N2O3S/c1-27-12-10-18(21(25)26)22-20(24)17-8-7-16-9-11-23(19(16)13-17)14-15-5-3-2-4-6-15/h2-9,11,13,18H,10,12,14H2,1H3,(H,22,24)(H,25,26)/t18-/m0/s1
InChIKeyQLDJQFPSPVIJQG-SFHVURJKSA-N
XLogP3.63
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

methyl (2R)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoate
CID 124661572
2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 56920071
(2S)-2-[(1-benzylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 91639240
4-methylsulfanyl-2-[(2-phenylimidazo[1,2-a]pyridine-7-carbonyl)amino]butanoic acid
CID 108788453
2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61157151
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282515
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282517
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
4-methylsulfanyl-2-[[2-(5-phenylmethoxyindol-1-yl)acetyl]amino]butanoic acid
CID 75117736
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43091792

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 91640647) is (2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc2ccn(Cc3ccccc3)c2c1)C(=O)O.
What is the InChIKey of (2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QLDJQFPSPVIJQG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-27-12-10-18(21(25)26)22-20(24)17-8-7-16-9-11-23(19(16)13-17)14-15-5-3-2-4-6-15/h2-9,11,13,18H,10,12,14H2,1H3,(H,22,24)(H,25,26)/t18-/m0/s1.
What are the key properties of (2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 382.49 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 91640647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).