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

C21H17ClN4O4S — CID 51521150

IUPAC(2S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(CSc1nnc(-c2cccc(Cl)c2)o1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H17ClN4O4S/c22-14-5-3-4-12(8-14)19-25-26-21(30-19)31-11-18(27)24-17(20(28)29)9-13-10-23-16-7-2-1-6-15(13)16/h1-8,10,17,23H,9,11H2,(H,24,27)(H,28,29)/t17-/m0/s1
InChIKeyHYIBRJJUXCCGQA-KRWDZBQOSA-N
MW456.91 g/mol
LogP3.78
Rot. Bonds8

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

(2S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51521150) has the molecular formula C21H17ClN4O4S and a molecular weight of 456.91 g/mol. Its IUPAC name is (2S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID51521150
Molecular FormulaC21H17ClN4O4S
Molecular Weight456.91 g/mol
Exact Mass456.07
IUPAC Name(2S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(CSc1nnc(-c2cccc(Cl)c2)o1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H17ClN4O4S/c22-14-5-3-4-12(8-14)19-25-26-21(30-19)31-11-18(27)24-17(20(28)29)9-13-10-23-16-7-2-1-6-15(13)16/h1-8,10,17,23H,9,11H2,(H,24,27)(H,28,29)/t17-/m0/s1
InChIKeyHYIBRJJUXCCGQA-KRWDZBQOSA-N
XLogP3.78
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-(1H-indol-3-yl)-2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]propanoic acid
CID 51519783
2-[[2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45391210
2-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45392159
N-benzyl-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1139618
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7661190
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 26710938
(2R)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 51521642
N-[2-(1H-indol-3-yl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9345766
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7534203
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8644349
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7534190
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7534183

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 51521150) is (2S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(CSc1nnc(-c2cccc(Cl)c2)o1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is HYIBRJJUXCCGQA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H17ClN4O4S/c22-14-5-3-4-12(8-14)19-25-26-21(30-19)31-11-18(27)24-17(20(28)29)9-13-10-23-16-7-2-1-6-15(13)16/h1-8,10,17,23H,9,11H2,(H,24,27)(H,28,29)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 456.91 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51521150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).