4-(4-bromo-2-carbamoyl-N-propan-2-ylanilino)butanoic acid

C14H19BrN2O3 — CID 114890003

IUPAC4-(4-bromo-2-carbamoyl-N-propan-2-ylanilino)butanoic acid
SMILESCC(C)N(CCCC(=O)O)c1ccc(Br)cc1C(N)=O
InChIInChI=1S/C14H19BrN2O3/c1-9(2)17(7-3-4-13(18)19)12-6-5-10(15)8-11(12)14(16)20/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,20)(H,18,19)
InChIKeyKIVWJLMUWBPEOM-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.63
Rot. Bonds7

About 4-(4-bromo-2-carbamoyl-N-propan-2-ylanilino)butanoic acid

4-(4-bromo-2-carbamoyl-N-propan-2-ylanilino)butanoic acid (PubChem CID 114890003) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-(4-bromo-2-carbamoyl-N-propan-2-ylanilino)butanoic acid.

Molecular Properties

Compound Name4-(4-bromo-2-carbamoyl-N-propan-2-ylanilino)butanoic acid
PubChem CID114890003
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name4-(4-bromo-2-carbamoyl-N-propan-2-ylanilino)butanoic acid
SMILESCC(C)N(CCCC(=O)O)c1ccc(Br)cc1C(N)=O
InChIInChI=1S/C14H19BrN2O3/c1-9(2)17(7-3-4-13(18)19)12-6-5-10(15)8-11(12)14(16)20/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,20)(H,18,19)
InChIKeyKIVWJLMUWBPEOM-UHFFFAOYSA-N
XLogP2.63
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-carbamoyl-N-propan-2-ylanilino)butanoic acid?
The IUPAC name of 4-(4-bromo-2-carbamoyl-N-propan-2-ylanilino)butanoic acid (CID 114890003) is 4-(4-bromo-2-carbamoyl-N-propan-2-ylanilino)butanoic acid.
What is the SMILES notation for 4-(4-bromo-2-carbamoyl-N-propan-2-ylanilino)butanoic acid?
The canonical SMILES for 4-(4-bromo-2-carbamoyl-N-propan-2-ylanilino)butanoic acid is CC(C)N(CCCC(=O)O)c1ccc(Br)cc1C(N)=O.
What is the InChIKey of 4-(4-bromo-2-carbamoyl-N-propan-2-ylanilino)butanoic acid?
The InChIKey is KIVWJLMUWBPEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9(2)17(7-3-4-13(18)19)12-6-5-10(15)8-11(12)14(16)20/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,20)(H,18,19).
What are the key properties of 4-(4-bromo-2-carbamoyl-N-propan-2-ylanilino)butanoic acid?
4-(4-bromo-2-carbamoyl-N-propan-2-ylanilino)butanoic acid has a molecular weight of 343.22 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-carbamoyl-N-propan-2-ylanilino)butanoic acid is sourced from PubChem (CID 114890003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).