3-(1H-indol-3-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoylamino]propanoic acid

C22H20N4O4 — CID 45332027

IUPAC3-(1H-indol-3-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoylamino]propanoic acid
SMILESO=C(NCc1cc(-c2ccccc2)on1)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H20N4O4/c27-21(28)19(10-15-12-23-18-9-5-4-8-17(15)18)25-22(29)24-13-16-11-20(30-26-16)14-6-2-1-3-7-14/h1-9,11-12,19,23H,10,13H2,(H,27,28)(H2,24,25,29)
InChIKeyMWFYZXDQGIRVPC-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.32
Rot. Bonds7

About 3-(1H-indol-3-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoylamino]propanoic acid

3-(1H-indol-3-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoylamino]propanoic acid (PubChem CID 45332027) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoylamino]propanoic acid
PubChem CID45332027
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name3-(1H-indol-3-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoylamino]propanoic acid
SMILESO=C(NCc1cc(-c2ccccc2)on1)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H20N4O4/c27-21(28)19(10-15-12-23-18-9-5-4-8-17(15)18)25-22(29)24-13-16-11-20(30-26-16)14-6-2-1-3-7-14/h1-9,11-12,19,23H,10,13H2,(H,27,28)(H2,24,25,29)
InChIKeyMWFYZXDQGIRVPC-UHFFFAOYSA-N
XLogP3.32
TPSA120.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoylamino]propanoic acid (CID 45332027) is 3-(1H-indol-3-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoylamino]propanoic acid is O=C(NCc1cc(-c2ccccc2)on1)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is MWFYZXDQGIRVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c27-21(28)19(10-15-12-23-18-9-5-4-8-17(15)18)25-22(29)24-13-16-11-20(30-26-16)14-6-2-1-3-7-14/h1-9,11-12,19,23H,10,13H2,(H,27,28)(H2,24,25,29).
What are the key properties of 3-(1H-indol-3-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoylamino]propanoic acid?
3-(1H-indol-3-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 404.43 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 45332027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).