3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoic acid

C16H15BrClN3O3 — CID 118341520

IUPAC3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoic acid
SMILESCC(CC(=O)O)(NC(=O)Nc1ncc(Br)cc1Cl)c1ccccc1
InChIInChI=1S/C16H15BrClN3O3/c1-16(8-13(22)23,10-5-3-2-4-6-10)21-15(24)20-14-12(18)7-11(17)9-19-14/h2-7,9H,8H2,1H3,(H,22,23)(H2,19,20,21,24)
InChIKeyXIYRRWVMJNBABL-UHFFFAOYSA-N
MW412.67 g/mol
LogP4.01
Rot. Bonds5

About 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoic acid

3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoic acid (PubChem CID 118341520) has the molecular formula C16H15BrClN3O3 and a molecular weight of 412.67 g/mol. Its IUPAC name is 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoic acid
PubChem CID118341520
Molecular FormulaC16H15BrClN3O3
Molecular Weight412.67 g/mol
Exact Mass411.00
IUPAC Name3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoic acid
SMILESCC(CC(=O)O)(NC(=O)Nc1ncc(Br)cc1Cl)c1ccccc1
InChIInChI=1S/C16H15BrClN3O3/c1-16(8-13(22)23,10-5-3-2-4-6-10)21-15(24)20-14-12(18)7-11(17)9-19-14/h2-7,9H,8H2,1H3,(H,22,23)(H2,19,20,21,24)
InChIKeyXIYRRWVMJNBABL-UHFFFAOYSA-N
XLogP4.01
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.67
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoic acid?
The IUPAC name of 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoic acid (CID 118341520) is 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoic acid.
What is the SMILES notation for 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoic acid?
The canonical SMILES for 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoic acid is CC(CC(=O)O)(NC(=O)Nc1ncc(Br)cc1Cl)c1ccccc1.
What is the InChIKey of 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoic acid?
The InChIKey is XIYRRWVMJNBABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClN3O3/c1-16(8-13(22)23,10-5-3-2-4-6-10)21-15(24)20-14-12(18)7-11(17)9-19-14/h2-7,9H,8H2,1H3,(H,22,23)(H2,19,20,21,24).
What are the key properties of 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoic acid?
3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoic acid has a molecular weight of 412.67 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-chloro-2-pyridinyl)carbamoylamino]-3-phenylbutanoic acid is sourced from PubChem (CID 118341520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).