methyl (2R)-3-(1H-indol-3-yl)-2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoate

C22H21N3O4S — CID 38411942

IUPACmethyl (2R)-3-(1H-indol-3-yl)-2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1sc(-c2ccc(C)o2)nc1C
InChIInChI=1S/C22H21N3O4S/c1-12-8-9-18(29-12)21-24-13(2)19(30-21)20(26)25-17(22(27)28-3)10-14-11-23-16-7-5-4-6-15(14)16/h4-9,11,17,23H,10H2,1-3H3,(H,25,26)/t17-/m1/s1
InChIKeyPASXPEULXGOPSK-QGZVFWFLSA-N
MW423.49 g/mol
LogP4.02
Rot. Bonds6

About methyl (2R)-3-(1H-indol-3-yl)-2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoate

methyl (2R)-3-(1H-indol-3-yl)-2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoate (PubChem CID 38411942) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is methyl (2R)-3-(1H-indol-3-yl)-2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(1H-indol-3-yl)-2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoate
PubChem CID38411942
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Namemethyl (2R)-3-(1H-indol-3-yl)-2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1sc(-c2ccc(C)o2)nc1C
InChIInChI=1S/C22H21N3O4S/c1-12-8-9-18(29-12)21-24-13(2)19(30-21)20(26)25-17(22(27)28-3)10-14-11-23-16-7-5-4-6-15(14)16/h4-9,11,17,23H,10H2,1-3H3,(H,25,26)/t17-/m1/s1
InChIKeyPASXPEULXGOPSK-QGZVFWFLSA-N
XLogP4.02
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-3-(1H-indol-3-yl)-2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoate
CID 33244587
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 6923544
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 18086563
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
(2S)-3-(1H-indol-3-yl)-2-[(5-methylfuran-2-carbonyl)amino]propanoate
CID 6923792
[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644765

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoate (CID 38411942) is methyl (2R)-3-(1H-indol-3-yl)-2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-(1H-indol-3-yl)-2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-(1H-indol-3-yl)-2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1sc(-c2ccc(C)o2)nc1C.
What is the InChIKey of methyl (2R)-3-(1H-indol-3-yl)-2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoate?
The InChIKey is PASXPEULXGOPSK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-12-8-9-18(29-12)21-24-13(2)19(30-21)20(26)25-17(22(27)28-3)10-14-11-23-16-7-5-4-6-15(14)16/h4-9,11,17,23H,10H2,1-3H3,(H,25,26)/t17-/m1/s1.
What are the key properties of methyl (2R)-3-(1H-indol-3-yl)-2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoate?
methyl (2R)-3-(1H-indol-3-yl)-2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoate has a molecular weight of 423.49 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(1H-indol-3-yl)-2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 38411942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).