4-[3-(methoxycarbonylamino)anilino]-4-oxo-2-phenylbutanoic acid

C18H18N2O5 — CID 56816641

IUPAC4-[3-(methoxycarbonylamino)anilino]-4-oxo-2-phenylbutanoic acid
SMILESCOC(=O)Nc1cccc(NC(=O)CC(C(=O)O)c2ccccc2)c1
InChIInChI=1S/C18H18N2O5/c1-25-18(24)20-14-9-5-8-13(10-14)19-16(21)11-15(17(22)23)12-6-3-2-4-7-12/h2-10,15H,11H2,1H3,(H,19,21)(H,20,24)(H,22,23)
InChIKeyUHEYVMBGAMPRMH-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.06
Rot. Bonds6

About 4-[3-(methoxycarbonylamino)anilino]-4-oxo-2-phenylbutanoic acid

4-[3-(methoxycarbonylamino)anilino]-4-oxo-2-phenylbutanoic acid (PubChem CID 56816641) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[3-(methoxycarbonylamino)anilino]-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-[3-(methoxycarbonylamino)anilino]-4-oxo-2-phenylbutanoic acid
PubChem CID56816641
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name4-[3-(methoxycarbonylamino)anilino]-4-oxo-2-phenylbutanoic acid
SMILESCOC(=O)Nc1cccc(NC(=O)CC(C(=O)O)c2ccccc2)c1
InChIInChI=1S/C18H18N2O5/c1-25-18(24)20-14-9-5-8-13(10-14)19-16(21)11-15(17(22)23)12-6-3-2-4-7-12/h2-10,15H,11H2,1H3,(H,19,21)(H,20,24)(H,22,23)
InChIKeyUHEYVMBGAMPRMH-UHFFFAOYSA-N
XLogP3.06
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(methoxycarbonylamino)anilino]-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-[3-(methoxycarbonylamino)anilino]-4-oxo-2-phenylbutanoic acid (CID 56816641) is 4-[3-(methoxycarbonylamino)anilino]-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-[3-(methoxycarbonylamino)anilino]-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-[3-(methoxycarbonylamino)anilino]-4-oxo-2-phenylbutanoic acid is COC(=O)Nc1cccc(NC(=O)CC(C(=O)O)c2ccccc2)c1.
What is the InChIKey of 4-[3-(methoxycarbonylamino)anilino]-4-oxo-2-phenylbutanoic acid?
The InChIKey is UHEYVMBGAMPRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-25-18(24)20-14-9-5-8-13(10-14)19-16(21)11-15(17(22)23)12-6-3-2-4-7-12/h2-10,15H,11H2,1H3,(H,19,21)(H,20,24)(H,22,23).
What are the key properties of 4-[3-(methoxycarbonylamino)anilino]-4-oxo-2-phenylbutanoic acid?
4-[3-(methoxycarbonylamino)anilino]-4-oxo-2-phenylbutanoic acid has a molecular weight of 342.35 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methoxycarbonylamino)anilino]-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 56816641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).