(2R)-3-(1H-indol-3-yl)-2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]propanoic acid

C22H20N4O5S — CID 51519783

IUPAC(2R)-3-(1H-indol-3-yl)-2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]propanoic acid
SMILESCOc1ccc(-c2nnc(SCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)o2)cc1
InChIInChI=1S/C22H20N4O5S/c1-30-15-8-6-13(7-9-15)20-25-26-22(31-20)32-12-19(27)24-18(21(28)29)10-14-11-23-17-5-3-2-4-16(14)17/h2-9,11,18,23H,10,12H2,1H3,(H,24,27)(H,28,29)/t18-/m1/s1
InChIKeyRURDYGCOBMUFES-GOSISDBHSA-N
MW452.49 g/mol
LogP3.13
Rot. Bonds9

About (2R)-3-(1H-indol-3-yl)-2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]propanoic acid

(2R)-3-(1H-indol-3-yl)-2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]propanoic acid (PubChem CID 51519783) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]propanoic acid
PubChem CID51519783
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]propanoic acid
SMILESCOc1ccc(-c2nnc(SCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)o2)cc1
InChIInChI=1S/C22H20N4O5S/c1-30-15-8-6-13(7-9-15)20-25-26-22(31-20)32-12-19(27)24-18(21(28)29)10-14-11-23-17-5-3-2-4-16(14)17/h2-9,11,18,23H,10,12H2,1H3,(H,24,27)(H,28,29)/t18-/m1/s1
InChIKeyRURDYGCOBMUFES-GOSISDBHSA-N
XLogP3.13
TPSA130.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 51521150
2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid
CID 3889127
2-[[2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45391210
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 1303061
(2S)-3-(1H-indol-3-yl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoic acid
CID 97233892
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 78495477
N-(2,4-dimethoxyphenyl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2636221
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2456813
methyl (2R)-3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 7613380
methyl 3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 78512807
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7170628
(2S)-1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylethanone
CID 40847092

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]propanoic acid (CID 51519783) is (2R)-3-(1H-indol-3-yl)-2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]propanoic acid is COc1ccc(-c2nnc(SCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)o2)cc1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]propanoic acid?
The InChIKey is RURDYGCOBMUFES-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-30-15-8-6-13(7-9-15)20-25-26-22(31-20)32-12-19(27)24-18(21(28)29)10-14-11-23-17-5-3-2-4-16(14)17/h2-9,11,18,23H,10,12H2,1H3,(H,24,27)(H,28,29)/t18-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]propanoic acid has a molecular weight of 452.49 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 51519783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).