4-[2-(4-bromophenoxy)propanoylamino]-3-methoxybutanoic acid

C14H18BrNO5 — CID 103152776

IUPAC4-[2-(4-bromophenoxy)propanoylamino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)C(C)Oc1ccc(Br)cc1)CC(=O)O
InChIInChI=1S/C14H18BrNO5/c1-9(21-11-5-3-10(15)4-6-11)14(19)16-8-12(20-2)7-13(17)18/h3-6,9,12H,7-8H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyIBCABVJZDKFGKI-UHFFFAOYSA-N
MW360.20 g/mol
LogP1.82
Rot. Bonds8

About 4-[2-(4-bromophenoxy)propanoylamino]-3-methoxybutanoic acid

4-[2-(4-bromophenoxy)propanoylamino]-3-methoxybutanoic acid (PubChem CID 103152776) has the molecular formula C14H18BrNO5 and a molecular weight of 360.20 g/mol. Its IUPAC name is 4-[2-(4-bromophenoxy)propanoylamino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[2-(4-bromophenoxy)propanoylamino]-3-methoxybutanoic acid
PubChem CID103152776
Molecular FormulaC14H18BrNO5
Molecular Weight360.20 g/mol
Exact Mass359.04
IUPAC Name4-[2-(4-bromophenoxy)propanoylamino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)C(C)Oc1ccc(Br)cc1)CC(=O)O
InChIInChI=1S/C14H18BrNO5/c1-9(21-11-5-3-10(15)4-6-11)14(19)16-8-12(20-2)7-13(17)18/h3-6,9,12H,7-8H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyIBCABVJZDKFGKI-UHFFFAOYSA-N
XLogP1.82
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 81063444
3-[2-(4-bromophenoxy)propanoylamino]butanoic acid
CID 43240759
2-(4-bromophenoxy)-N-(3,3-difluoro-2-hydroxypropyl)propanamide
CID 103769752
4-[2-(2-chlorophenoxy)propanoylamino]-3-methoxybutanoic acid
CID 103152889
2-(4-bromophenoxy)-N-(3-methoxypropyl)propanamide
CID 43083158
(2S)-2-(4-bromophenoxy)-N-butylpropanamide
CID 28826027
2-(4-bromophenoxy)-N-[3-(methylamino)propyl]propanamide
CID 119433897
2-[2-(4-bromophenoxy)propanoylamino]propanoic acid
CID 18837935
ethyl N-[1-[2-(4-bromophenoxy)propanoylamino]-4-methylpentan-2-yl]carbamate
CID 55655114
2-(4-bromophenoxy)-N-(2-ethyl-2-hydroxybutyl)propanamide
CID 65112101
2-(4-bromophenoxy)-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 61247071
(2R)-N-benzhydryl-2-(4-bromophenoxy)propanamide
CID 7930955

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenoxy)propanoylamino]-3-methoxybutanoic acid?
The IUPAC name of 4-[2-(4-bromophenoxy)propanoylamino]-3-methoxybutanoic acid (CID 103152776) is 4-[2-(4-bromophenoxy)propanoylamino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[2-(4-bromophenoxy)propanoylamino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[2-(4-bromophenoxy)propanoylamino]-3-methoxybutanoic acid is COC(CNC(=O)C(C)Oc1ccc(Br)cc1)CC(=O)O.
What is the InChIKey of 4-[2-(4-bromophenoxy)propanoylamino]-3-methoxybutanoic acid?
The InChIKey is IBCABVJZDKFGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO5/c1-9(21-11-5-3-10(15)4-6-11)14(19)16-8-12(20-2)7-13(17)18/h3-6,9,12H,7-8H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 4-[2-(4-bromophenoxy)propanoylamino]-3-methoxybutanoic acid?
4-[2-(4-bromophenoxy)propanoylamino]-3-methoxybutanoic acid has a molecular weight of 360.20 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenoxy)propanoylamino]-3-methoxybutanoic acid is sourced from PubChem (CID 103152776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).