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

C21H22N2O3S — CID 91639240

IUPAC(2S)-2-[(1-benzylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc2ccccc2n1Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H22N2O3S/c1-27-12-11-17(21(25)26)22-20(24)19-13-16-9-5-6-10-18(16)23(19)14-15-7-3-2-4-8-15/h2-10,13,17H,11-12,14H2,1H3,(H,22,24)(H,25,26)/t17-/m0/s1
InChIKeyBLDOCOIWWJXRLH-KRWDZBQOSA-N
MW382.49 g/mol
LogP3.63
Rot. Bonds8

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

(2S)-2-[(1-benzylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 91639240) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (2S)-2-[(1-benzylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-benzylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID91639240
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(2S)-2-[(1-benzylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc2ccccc2n1Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H22N2O3S/c1-27-12-11-17(21(25)26)22-20(24)19-13-16-9-5-6-10-18(16)23(19)14-15-7-3-2-4-8-15/h2-10,13,17H,11-12,14H2,1H3,(H,22,24)(H,25,26)/t17-/m0/s1
InChIKeyBLDOCOIWWJXRLH-KRWDZBQOSA-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

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Related Compounds

1-benzyl-N-[(1R)-1-phenylethyl]indole-2-carboxamide
CID 7313084
1-benzyl-N-(1-hydroxypropan-2-yl)indole-2-carboxamide
CID 78888011
(2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 91640647
2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 24709322
2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 56920071
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43091792
2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 4908367
(2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid
CID 59453906
S-[4-[(1-benzylindole-2-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56544298
(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
CID 28939617
(2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 104906339
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282515

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-benzylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(1-benzylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 91639240) is (2S)-2-[(1-benzylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1-benzylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(1-benzylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1cc2ccccc2n1Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(1-benzylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BLDOCOIWWJXRLH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-27-12-11-17(21(25)26)22-20(24)19-13-16-9-5-6-10-18(16)23(19)14-15-7-3-2-4-8-15/h2-10,13,17H,11-12,14H2,1H3,(H,22,24)(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-2-[(1-benzylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(1-benzylindole-2-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-2-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 91639240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).