methyl 2-[(benzylcarbamoylamino)-phenylmethyl]-3-oxobutanoate

C20H22N2O4 — CID 16759094

IUPACmethyl 2-[(benzylcarbamoylamino)-phenylmethyl]-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C(NC(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H22N2O4/c1-14(23)17(19(24)26-2)18(16-11-7-4-8-12-16)22-20(25)21-13-15-9-5-3-6-10-15/h3-12,17-18H,13H2,1-2H3,(H2,21,22,25)
InChIKeyLNUUUDMPKGHRTH-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.61
Rot. Bonds7

About methyl 2-[(benzylcarbamoylamino)-phenylmethyl]-3-oxobutanoate

methyl 2-[(benzylcarbamoylamino)-phenylmethyl]-3-oxobutanoate (PubChem CID 16759094) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 2-[(benzylcarbamoylamino)-phenylmethyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(benzylcarbamoylamino)-phenylmethyl]-3-oxobutanoate
PubChem CID16759094
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl 2-[(benzylcarbamoylamino)-phenylmethyl]-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C(NC(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H22N2O4/c1-14(23)17(19(24)26-2)18(16-11-7-4-8-12-16)22-20(25)21-13-15-9-5-3-6-10-15/h3-12,17-18H,13H2,1-2H3,(H2,21,22,25)
InChIKeyLNUUUDMPKGHRTH-UHFFFAOYSA-N
XLogP2.61
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(benzylcarbamoylamino)-phenylmethyl]-3-oxobutanoate?
The IUPAC name of methyl 2-[(benzylcarbamoylamino)-phenylmethyl]-3-oxobutanoate (CID 16759094) is methyl 2-[(benzylcarbamoylamino)-phenylmethyl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(benzylcarbamoylamino)-phenylmethyl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(benzylcarbamoylamino)-phenylmethyl]-3-oxobutanoate is COC(=O)C(C(C)=O)C(NC(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[(benzylcarbamoylamino)-phenylmethyl]-3-oxobutanoate?
The InChIKey is LNUUUDMPKGHRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14(23)17(19(24)26-2)18(16-11-7-4-8-12-16)22-20(25)21-13-15-9-5-3-6-10-15/h3-12,17-18H,13H2,1-2H3,(H2,21,22,25).
What are the key properties of methyl 2-[(benzylcarbamoylamino)-phenylmethyl]-3-oxobutanoate?
methyl 2-[(benzylcarbamoylamino)-phenylmethyl]-3-oxobutanoate has a molecular weight of 354.41 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(benzylcarbamoylamino)-phenylmethyl]-3-oxobutanoate is sourced from PubChem (CID 16759094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).