methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]propanoate

C23H27N3O3S — CID 8595506

IUPACmethyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN(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)/t21-/m1/s1
InChIKeyKEFZXESKZVWTRC-OAQYLSRUSA-N
MW425.55 g/mol
LogP3.22
Rot. Bonds9

About methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]propanoate

methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]propanoate (PubChem CID 8595506) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]propanoate
PubChem CID8595506
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Namemethyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN(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)/t21-/m1/s1
InChIKeyKEFZXESKZVWTRC-OAQYLSRUSA-N
XLogP3.22
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]propanoate with MolForge

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Related Compounds

[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8595505
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 2-[(2-tert-butylsulfanylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 78779848
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl(phenylmethoxycarbonylamino)amino]acetyl]amino]propanoate
CID 92842699
methyl 2-[[2-[(3,5-dimethylbenzoyl)-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 144886485
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
(4-fluorophenyl)methanamine;methyl (2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoate
CID 162518776
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262354
methyl (2R)-2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]propanoate (CID 8595506) is methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C)Cc1ccc(SC)cc1.
What is the InChIKey of methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]propanoate?
The InChIKey is KEFZXESKZVWTRC-OAQYLSRUSA-N. 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)/t21-/m1/s1.
What are the key properties of methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]propanoate?
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]propanoate has a molecular weight of 425.55 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 8595506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).