2-[2-(4-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid

C14H18BrNO4 — CID 60831884

IUPAC2-[2-(4-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid
SMILESCC(Oc1ccc(Br)cc1)C(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C14H18BrNO4/c1-9(2)16(8-13(17)18)14(19)10(3)20-12-6-4-11(15)5-7-12/h4-7,9-10H,8H2,1-3H3,(H,17,18)
InChIKeyQTQHEVARQJGDJW-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.54
Rot. Bonds6

About 2-[2-(4-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid

2-[2-(4-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid (PubChem CID 60831884) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid
PubChem CID60831884
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name2-[2-(4-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid
SMILESCC(Oc1ccc(Br)cc1)C(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C14H18BrNO4/c1-9(2)16(8-13(17)18)14(19)10(3)20-12-6-4-11(15)5-7-12/h4-7,9-10H,8H2,1-3H3,(H,17,18)
InChIKeyQTQHEVARQJGDJW-UHFFFAOYSA-N
XLogP2.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-(4-bromophenoxy)propanoyl-propan-2-ylamino]acetate
CID 60765971
4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic acid
CID 43240368
N-(1-aminopropan-2-yl)-2-(4-bromophenoxy)-N-methylpropanamide
CID 119584955
ethyl 2-[2-(4-bromophenoxy)propanoyl-ethylamino]acetate
CID 61012258
(2R)-2-(4-bromophenoxy)propanamide
CID 974910
3-[2-(4-bromophenoxy)propanoylamino]butanoic acid
CID 43240759
2-[[2-(4-bromophenyl)sulfanylacetyl]-propan-2-ylamino]acetic acid
CID 60831716
3-[4-(4-bromophenyl)phenoxy]butan-2-one
CID 62033260
2-(4-bromophenoxy)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 103857325
4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 81063444
2-[2-(4-cyanophenoxy)propanoyl-methylamino]acetic acid
CID 43092177
2-[2-(4-bromophenoxy)propanoylamino]propanoic acid
CID 18837935

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[2-(4-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid (CID 60831884) is 2-[2-(4-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[2-(4-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[2-(4-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid is CC(Oc1ccc(Br)cc1)C(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[2-(4-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid?
The InChIKey is QTQHEVARQJGDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-9(2)16(8-13(17)18)14(19)10(3)20-12-6-4-11(15)5-7-12/h4-7,9-10H,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-(4-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid?
2-[2-(4-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid has a molecular weight of 344.21 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60831884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).