ethyl 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoate

C18H19BrClN3O3 — CID 140758100

IUPACethyl 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoate
SMILESCCOC(=O)CC(C)(NC(=O)Nc1ncc(Br)cc1Cl)c1ccccc1
InChIInChI=1S/C18H19BrClN3O3/c1-3-26-15(24)10-18(2,12-7-5-4-6-8-12)23-17(25)22-16-14(20)9-13(19)11-21-16/h4-9,11H,3,10H2,1-2H3,(H2,21,22,23,25)
InChIKeyLESSITKDVKDFCC-UHFFFAOYSA-N
MW440.73 g/mol
LogP4.49
Rot. Bonds6

About ethyl 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoate

ethyl 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoate (PubChem CID 140758100) has the molecular formula C18H19BrClN3O3 and a molecular weight of 440.73 g/mol. Its IUPAC name is ethyl 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoate
PubChem CID140758100
Molecular FormulaC18H19BrClN3O3
Molecular Weight440.73 g/mol
Exact Mass439.03
IUPAC Nameethyl 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoate
SMILESCCOC(=O)CC(C)(NC(=O)Nc1ncc(Br)cc1Cl)c1ccccc1
InChIInChI=1S/C18H19BrClN3O3/c1-3-26-15(24)10-18(2,12-7-5-4-6-8-12)23-17(25)22-16-14(20)9-13(19)11-21-16/h4-9,11H,3,10H2,1-2H3,(H2,21,22,23,25)
InChIKeyLESSITKDVKDFCC-UHFFFAOYSA-N
XLogP4.49
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.73
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoate?
The IUPAC name of ethyl 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoate (CID 140758100) is ethyl 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoate.
What is the SMILES notation for ethyl 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoate?
The canonical SMILES for ethyl 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoate is CCOC(=O)CC(C)(NC(=O)Nc1ncc(Br)cc1Cl)c1ccccc1.
What is the InChIKey of ethyl 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoate?
The InChIKey is LESSITKDVKDFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN3O3/c1-3-26-15(24)10-18(2,12-7-5-4-6-8-12)23-17(25)22-16-14(20)9-13(19)11-21-16/h4-9,11H,3,10H2,1-2H3,(H2,21,22,23,25).
What are the key properties of ethyl 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoate?
ethyl 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoate has a molecular weight of 440.73 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoate is sourced from PubChem (CID 140758100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).