3-[4-[(4-aminophenyl)methylcarbamoyl]-5-methyl-3-propan-2-yl-3H-1,2-oxazol-2-yl]-3-oxopropanoic acid

C18H23N3O5 — CID 56838719

IUPAC3-[4-[(4-aminophenyl)methylcarbamoyl]-5-methyl-3-propan-2-yl-3H-1,2-oxazol-2-yl]-3-oxopropanoic acid
SMILESCC1=C(C(=O)NCc2ccc(N)cc2)C(C(C)C)N(C(=O)CC(=O)O)O1
InChIInChI=1S/C18H23N3O5/c1-10(2)17-16(11(3)26-21(17)14(22)8-15(23)24)18(25)20-9-12-4-6-13(19)7-5-12/h4-7,10,17H,8-9,19H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyZOODZYUWJGCNEZ-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.43
Rot. Bonds6

About 3-[4-[(4-aminophenyl)methylcarbamoyl]-5-methyl-3-propan-2-yl-3H-1,2-oxazol-2-yl]-3-oxopropanoic acid

3-[4-[(4-aminophenyl)methylcarbamoyl]-5-methyl-3-propan-2-yl-3H-1,2-oxazol-2-yl]-3-oxopropanoic acid (PubChem CID 56838719) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-[4-[(4-aminophenyl)methylcarbamoyl]-5-methyl-3-propan-2-yl-3H-1,2-oxazol-2-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[(4-aminophenyl)methylcarbamoyl]-5-methyl-3-propan-2-yl-3H-1,2-oxazol-2-yl]-3-oxopropanoic acid
PubChem CID56838719
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name3-[4-[(4-aminophenyl)methylcarbamoyl]-5-methyl-3-propan-2-yl-3H-1,2-oxazol-2-yl]-3-oxopropanoic acid
SMILESCC1=C(C(=O)NCc2ccc(N)cc2)C(C(C)C)N(C(=O)CC(=O)O)O1
InChIInChI=1S/C18H23N3O5/c1-10(2)17-16(11(3)26-21(17)14(22)8-15(23)24)18(25)20-9-12-4-6-13(19)7-5-12/h4-7,10,17H,8-9,19H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyZOODZYUWJGCNEZ-UHFFFAOYSA-N
XLogP1.43
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-aminophenyl)methylcarbamoyl]-5-methyl-3-propan-2-yl-3H-1,2-oxazol-2-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[4-[(4-aminophenyl)methylcarbamoyl]-5-methyl-3-propan-2-yl-3H-1,2-oxazol-2-yl]-3-oxopropanoic acid (CID 56838719) is 3-[4-[(4-aminophenyl)methylcarbamoyl]-5-methyl-3-propan-2-yl-3H-1,2-oxazol-2-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[(4-aminophenyl)methylcarbamoyl]-5-methyl-3-propan-2-yl-3H-1,2-oxazol-2-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[(4-aminophenyl)methylcarbamoyl]-5-methyl-3-propan-2-yl-3H-1,2-oxazol-2-yl]-3-oxopropanoic acid is CC1=C(C(=O)NCc2ccc(N)cc2)C(C(C)C)N(C(=O)CC(=O)O)O1.
What is the InChIKey of 3-[4-[(4-aminophenyl)methylcarbamoyl]-5-methyl-3-propan-2-yl-3H-1,2-oxazol-2-yl]-3-oxopropanoic acid?
The InChIKey is ZOODZYUWJGCNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-10(2)17-16(11(3)26-21(17)14(22)8-15(23)24)18(25)20-9-12-4-6-13(19)7-5-12/h4-7,10,17H,8-9,19H2,1-3H3,(H,20,25)(H,23,24).
What are the key properties of 3-[4-[(4-aminophenyl)methylcarbamoyl]-5-methyl-3-propan-2-yl-3H-1,2-oxazol-2-yl]-3-oxopropanoic acid?
3-[4-[(4-aminophenyl)methylcarbamoyl]-5-methyl-3-propan-2-yl-3H-1,2-oxazol-2-yl]-3-oxopropanoic acid has a molecular weight of 361.40 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-aminophenyl)methylcarbamoyl]-5-methyl-3-propan-2-yl-3H-1,2-oxazol-2-yl]-3-oxopropanoic acid is sourced from PubChem (CID 56838719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).