(2S)-3-(1H-indol-3-yl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoic acid

C24H24N4O5 — CID 97233892

IUPAC(2S)-3-(1H-indol-3-yl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoic acid
SMILESCOc1ccc(-c2noc(CCCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)cc1
InChIInChI=1S/C24H24N4O5/c1-32-17-11-9-15(10-12-17)23-27-22(33-28-23)8-4-7-21(29)26-20(24(30)31)13-16-14-25-19-6-3-2-5-18(16)19/h2-3,5-6,9-12,14,20,25H,4,7-8,13H2,1H3,(H,26,29)(H,30,31)/t20-/m0/s1
InChIKeyQFKCJWNYTUYRJC-FQEVSTJZSA-N
MW448.48 g/mol
LogP3.36
Rot. Bonds10

About (2S)-3-(1H-indol-3-yl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoic acid (PubChem CID 97233892) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoic acid
PubChem CID97233892
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoic acid
SMILESCOc1ccc(-c2noc(CCCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)cc1
InChIInChI=1S/C24H24N4O5/c1-32-17-11-9-15(10-12-17)23-27-22(33-28-23)8-4-7-21(29)26-20(24(30)31)13-16-14-25-19-6-3-2-5-18(16)19/h2-3,5-6,9-12,14,20,25H,4,7-8,13H2,1H3,(H,26,29)(H,30,31)/t20-/m0/s1
InChIKeyQFKCJWNYTUYRJC-FQEVSTJZSA-N
XLogP3.36
TPSA130.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoic acid
CID 119223782
6-(5-methoxy-1H-indol-3-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)hexan-3-one
CID 164980909
2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
CID 119188483
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
(2R)-3-(1H-indol-3-yl)-2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]propanoic acid
CID 51519783
(2S)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)carbamothioylamino]propanoic acid
CID 139069173
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid
CID 6917052
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55651467
N-(3,3-diphenylpropyl)-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 38706011

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoic acid (CID 97233892) is (2S)-3-(1H-indol-3-yl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoic acid is COc1ccc(-c2noc(CCCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)cc1.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoic acid?
The InChIKey is QFKCJWNYTUYRJC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-32-17-11-9-15(10-12-17)23-27-22(33-28-23)8-4-7-21(29)26-20(24(30)31)13-16-14-25-19-6-3-2-5-18(16)19/h2-3,5-6,9-12,14,20,25H,4,7-8,13H2,1H3,(H,26,29)(H,30,31)/t20-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoic acid has a molecular weight of 448.48 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoic acid is sourced from PubChem (CID 97233892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).