methyl (2R)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoate

C22H24N2O3S — CID 124661572

IUPACmethyl (2R)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)c1ccc2ccn(Cc3ccccc3)c2c1
InChIInChI=1S/C22H24N2O3S/c1-27-22(26)19(11-13-28-2)23-21(25)18-9-8-17-10-12-24(20(17)14-18)15-16-6-4-3-5-7-16/h3-10,12,14,19H,11,13,15H2,1-2H3,(H,23,25)/t19-/m1/s1
InChIKeyIBGQXFHOMCAGLA-LJQANCHMSA-N
MW396.51 g/mol
LogP3.71
Rot. Bonds8

About methyl (2R)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoate

methyl (2R)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoate (PubChem CID 124661572) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is methyl (2R)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoate
PubChem CID124661572
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Namemethyl (2R)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)c1ccc2ccn(Cc3ccccc3)c2c1
InChIInChI=1S/C22H24N2O3S/c1-27-22(26)19(11-13-28-2)23-21(25)18-9-8-17-10-12-24(20(17)14-18)15-16-6-4-3-5-7-16/h3-10,12,14,19H,11,13,15H2,1-2H3,(H,23,25)/t19-/m1/s1
InChIKeyIBGQXFHOMCAGLA-LJQANCHMSA-N
XLogP3.71
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 91640647
methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22862374
methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate
CID 74509719
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
methyl 4-methylsulfanyl-2-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate
CID 45245990
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate
CID 3341859
methyl (2R)-4-methylsulfanyl-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoate
CID 9427242
methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 67565297
methyl 4-methylsulfanyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]butanoate
CID 71949726
2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 56920071
methyl (2S)-4-methoxy-2-(naphthalene-2-carbonylamino)butanoate
CID 101108438
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2R)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoate (CID 124661572) is methyl (2R)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2R)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2R)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoate is COC(=O)[C@@H](CCSC)NC(=O)c1ccc2ccn(Cc3ccccc3)c2c1.
What is the InChIKey of methyl (2R)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is IBGQXFHOMCAGLA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-27-22(26)19(11-13-28-2)23-21(25)18-9-8-17-10-12-24(20(17)14-18)15-16-6-4-3-5-7-16/h3-10,12,14,19H,11,13,15H2,1-2H3,(H,23,25)/t19-/m1/s1.
What are the key properties of methyl (2R)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoate?
methyl (2R)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 396.51 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 124661572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).