2-(4-bromophenyl)-2-[3-(oxan-4-yloxy)propanoylamino]acetic acid

C16H20BrNO5 — CID 120518154

IUPAC2-(4-bromophenyl)-2-[3-(oxan-4-yloxy)propanoylamino]acetic acid
SMILESO=C(CCOC1CCOCC1)NC(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO5/c17-12-3-1-11(2-4-12)15(16(20)21)18-14(19)7-10-23-13-5-8-22-9-6-13/h1-4,13,15H,5-10H2,(H,18,19)(H,20,21)
InChIKeyUASMGBDLMBTYEP-UHFFFAOYSA-N
MW386.24 g/mol
LogP2.28
Rot. Bonds7

About 2-(4-bromophenyl)-2-[3-(oxan-4-yloxy)propanoylamino]acetic acid

2-(4-bromophenyl)-2-[3-(oxan-4-yloxy)propanoylamino]acetic acid (PubChem CID 120518154) has the molecular formula C16H20BrNO5 and a molecular weight of 386.24 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-[3-(oxan-4-yloxy)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-[3-(oxan-4-yloxy)propanoylamino]acetic acid
PubChem CID120518154
Molecular FormulaC16H20BrNO5
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Name2-(4-bromophenyl)-2-[3-(oxan-4-yloxy)propanoylamino]acetic acid
SMILESO=C(CCOC1CCOCC1)NC(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO5/c17-12-3-1-11(2-4-12)15(16(20)21)18-14(19)7-10-23-13-5-8-22-9-6-13/h1-4,13,15H,5-10H2,(H,18,19)(H,20,21)
InChIKeyUASMGBDLMBTYEP-UHFFFAOYSA-N
XLogP2.28
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3-(oxan-4-yloxy)propanoylamino]-2-phenylacetic acid
CID 119372344
3-(4-fluorophenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
CID 120513072
2-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
CID 119348600
(2S)-2-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
CID 119943226
2-(4-bromophenyl)-2-(3-methylbutanoylamino)acetic acid
CID 82095243
2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid
CID 119197860
2-(4-bromophenyl)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]acetic acid
CID 119197902
methyl 2-[3-(oxetan-3-yloxy)propanoylamino]-2-(4-propan-2-ylphenyl)acetate
CID 155957648
N-(4-bromophenyl)-3-piperidin-4-yloxypropanamide
CID 63877337
4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid
CID 119353332
3-(2,4-dimethoxyphenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
CID 120532029
(2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid
CID 93310108

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-[3-(oxan-4-yloxy)propanoylamino]acetic acid?
The IUPAC name of 2-(4-bromophenyl)-2-[3-(oxan-4-yloxy)propanoylamino]acetic acid (CID 120518154) is 2-(4-bromophenyl)-2-[3-(oxan-4-yloxy)propanoylamino]acetic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-[3-(oxan-4-yloxy)propanoylamino]acetic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-[3-(oxan-4-yloxy)propanoylamino]acetic acid is O=C(CCOC1CCOCC1)NC(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-[3-(oxan-4-yloxy)propanoylamino]acetic acid?
The InChIKey is UASMGBDLMBTYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO5/c17-12-3-1-11(2-4-12)15(16(20)21)18-14(19)7-10-23-13-5-8-22-9-6-13/h1-4,13,15H,5-10H2,(H,18,19)(H,20,21).
What are the key properties of 2-(4-bromophenyl)-2-[3-(oxan-4-yloxy)propanoylamino]acetic acid?
2-(4-bromophenyl)-2-[3-(oxan-4-yloxy)propanoylamino]acetic acid has a molecular weight of 386.24 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-[3-(oxan-4-yloxy)propanoylamino]acetic acid is sourced from PubChem (CID 120518154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).