2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid

C14H18BrNO4 — CID 119197860

IUPAC2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid
SMILESCCCCOCC(=O)NC(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO4/c1-2-3-8-20-9-12(17)16-13(14(18)19)10-4-6-11(15)7-5-10/h4-7,13H,2-3,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyJVFPDBDYNLGBMA-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.51
Rot. Bonds8

About 2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid

2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid (PubChem CID 119197860) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid
PubChem CID119197860
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid
SMILESCCCCOCC(=O)NC(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO4/c1-2-3-8-20-9-12(17)16-13(14(18)19)10-4-6-11(15)7-5-10/h4-7,13H,2-3,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyJVFPDBDYNLGBMA-UHFFFAOYSA-N
XLogP2.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2-methoxyethoxy)acetyl]amino]-2-phenylacetic acid
CID 43171869
2-(4-bromophenyl)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]acetic acid
CID 119197902
2-(4-bromophenyl)-2-(3-methylbutanoylamino)acetic acid
CID 82095243
2-methyl-3-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid
CID 119218636
(2S)-2-phenyl-2-[[2-(4-propoxyphenoxy)acetyl]amino]acetic acid
CID 119372492
N-[(1R)-1-(4-bromophenyl)ethyl]-2-ethoxyacetamide
CID 81359041
2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid
CID 119197832
butyl N-[1-(4-bromophenyl)-2-oxohexyl]carbamate
CID 174741903
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
2-[(2-butoxyacetyl)amino]-3-methylpentanoic acid
CID 119211767
ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605
2-(butoxycarbonylamino)-2-[4-[(2-methoxyacetyl)amino]phenyl]acetic acid
CID 69143471

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid?
The IUPAC name of 2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid (CID 119197860) is 2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid is CCCCOCC(=O)NC(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid?
The InChIKey is JVFPDBDYNLGBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-2-3-8-20-9-12(17)16-13(14(18)19)10-4-6-11(15)7-5-10/h4-7,13H,2-3,8-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid?
2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid has a molecular weight of 344.21 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid is sourced from PubChem (CID 119197860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).