[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

C23H28N3O3S+ — CID 8595505

IUPAC[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH+](C)Cc1ccc(SC)cc1
InChIInChI=1S/C23H27N3O3S/c1-26(14-16-8-10-18(30-3)11-9-16)15-22(27)25-21(23(28)29-2)12-17-13-24-20-7-5-4-6-19(17)20/h4-11,13,21,24H,12,14-15H2,1-3H3,(H,25,27)/p+1/t21-/m1/s1
InChIKeyKEFZXESKZVWTRC-OAQYLSRUSA-O
MW426.56 g/mol
LogP1.80
Rot. Bonds9

About [2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 8595505) has the molecular formula C23H28N3O3S+ and a molecular weight of 426.56 g/mol. Its IUPAC name is [2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID8595505
Molecular FormulaC23H28N3O3S+
Molecular Weight426.56 g/mol
Exact Mass426.18
IUPAC Name[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH+](C)Cc1ccc(SC)cc1
InChIInChI=1S/C23H27N3O3S/c1-26(14-16-8-10-18(30-3)11-9-16)15-22(27)25-21(23(28)29-2)12-17-13-24-20-7-5-4-6-19(17)20/h4-11,13,21,24H,12,14-15H2,1-3H3,(H,25,27)/p+1/t21-/m1/s1
InChIKeyKEFZXESKZVWTRC-OAQYLSRUSA-O
XLogP1.80
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8914802
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]propanoate
CID 8595506
[2-(cyclopropylamino)-2-oxoethyl]-[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylazanium
CID 8911584
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl 3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 78512807
methyl (2R)-3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 7613380
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
methyl 2-[(2-tert-butylsulfanylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 78779848
methyl (2R)-3-(1H-indol-3-yl)-2-[3-(4-propan-2-ylphenyl)propanoylamino]propanoate
CID 55940416
methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 78794132
(4-fluorophenyl)methanamine;methyl (2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoate
CID 162518776

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of [2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 8595505) is [2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for [2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for [2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH+](C)Cc1ccc(SC)cc1.
What is the InChIKey of [2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is KEFZXESKZVWTRC-OAQYLSRUSA-O. The full InChI is InChI=1S/C23H27N3O3S/c1-26(14-16-8-10-18(30-3)11-9-16)15-22(27)25-21(23(28)29-2)12-17-13-24-20-7-5-4-6-19(17)20/h4-11,13,21,24H,12,14-15H2,1-3H3,(H,25,27)/p+1/t21-/m1/s1.
What are the key properties of [2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 426.56 g/mol, XLogP of 1.80, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 8595505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).