(2S)-2-[3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-phenylacetic acid

C21H18N4O4 — CID 91639967

IUPAC(2S)-2-[3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-phenylacetic acid
SMILESO=C(CCc1nc(-c2cccc3[nH]ccc23)no1)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C21H18N4O4/c26-17(23-19(21(27)28)13-5-2-1-3-6-13)9-10-18-24-20(25-29-18)15-7-4-8-16-14(15)11-12-22-16/h1-8,11-12,19,22H,9-10H2,(H,23,26)(H,27,28)/t19-/m0/s1
InChIKeyCUHMLLWMAHMVCE-IBGZPJMESA-N
MW390.40 g/mol
LogP3.09
Rot. Bonds7

About (2S)-2-[3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-phenylacetic acid

(2S)-2-[3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-phenylacetic acid (PubChem CID 91639967) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is (2S)-2-[3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-phenylacetic acid
PubChem CID91639967
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name(2S)-2-[3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-phenylacetic acid
SMILESO=C(CCc1nc(-c2cccc3[nH]ccc23)no1)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C21H18N4O4/c26-17(23-19(21(27)28)13-5-2-1-3-6-13)9-10-18-24-20(25-29-18)15-7-4-8-16-14(15)11-12-22-16/h1-8,11-12,19,22H,9-10H2,(H,23,26)(H,27,28)/t19-/m0/s1
InChIKeyCUHMLLWMAHMVCE-IBGZPJMESA-N
XLogP3.09
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzhydryl-3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 100762045
N-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 50968169
N-[(2S)-butan-2-yl]-3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 100761242
3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)-N-(4-phenylbutan-2-yl)propanamide
CID 133244418
N-benzhydryl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9192496
(2S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]-2-phenylacetic acid
CID 119372360
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(1H-indol-4-yl)-1,2,4-oxadiazole-5-carboxamide
CID 51809149
N-(2,6-dimethylphenyl)-3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 100761441
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 27660244
N-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 110204727
N-cycloheptyl-3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 100761277
N-[1-(4-chlorophenyl)ethyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 133209743

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-phenylacetic acid (CID 91639967) is (2S)-2-[3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-phenylacetic acid is O=C(CCc1nc(-c2cccc3[nH]ccc23)no1)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-phenylacetic acid?
The InChIKey is CUHMLLWMAHMVCE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18N4O4/c26-17(23-19(21(27)28)13-5-2-1-3-6-13)9-10-18-24-20(25-29-18)15-7-4-8-16-14(15)11-12-22-16/h1-8,11-12,19,22H,9-10H2,(H,23,26)(H,27,28)/t19-/m0/s1.
What are the key properties of (2S)-2-[3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-phenylacetic acid?
(2S)-2-[3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-phenylacetic acid has a molecular weight of 390.40 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-phenylacetic acid is sourced from PubChem (CID 91639967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).