2-[(3-bromo-5-propan-2-yloxybenzoyl)amino]butanoic acid

C14H18BrNO4 — CID 119223842

IUPAC2-[(3-bromo-5-propan-2-yloxybenzoyl)amino]butanoic acid
SMILESCCC(NC(=O)c1cc(Br)cc(OC(C)C)c1)C(=O)O
InChIInChI=1S/C14H18BrNO4/c1-4-12(14(18)19)16-13(17)9-5-10(15)7-11(6-9)20-8(2)3/h5-8,12H,4H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyCHEPWYJPVVFLHG-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.83
Rot. Bonds6

About 2-[(3-bromo-5-propan-2-yloxybenzoyl)amino]butanoic acid

2-[(3-bromo-5-propan-2-yloxybenzoyl)amino]butanoic acid (PubChem CID 119223842) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[(3-bromo-5-propan-2-yloxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-propan-2-yloxybenzoyl)amino]butanoic acid
PubChem CID119223842
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name2-[(3-bromo-5-propan-2-yloxybenzoyl)amino]butanoic acid
SMILESCCC(NC(=O)c1cc(Br)cc(OC(C)C)c1)C(=O)O
InChIInChI=1S/C14H18BrNO4/c1-4-12(14(18)19)16-13(17)9-5-10(15)7-11(6-9)20-8(2)3/h5-8,12H,4H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyCHEPWYJPVVFLHG-UHFFFAOYSA-N
XLogP2.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid
CID 42255068
(2R)-2-[(6-bromonaphthalene-2-carbonyl)amino]butanoic acid
CID 115353671
2-[(3,5-dibromobenzoyl)amino]-3-hydroxypropanoic acid
CID 107971162
2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid
CID 114022455
3-bromo-5-methoxy-N-propan-2-ylbenzamide
CID 138985588
2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid
CID 119209283
(2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 113460489
2-[(6-propan-2-yloxypyridine-3-carbonyl)amino]butanoic acid
CID 119223780
5-[[(3-bromo-5-propan-2-yloxybenzoyl)amino]methyl]furan-2-carboxylic acid
CID 119246089
4-methoxy-2-[(3-propan-2-yloxybenzoyl)amino]butanoic acid
CID 62921331
(2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid
CID 114022564
(2R)-2-[(2-bromopyridine-4-carbonyl)amino]butanoic acid
CID 103804471

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-propan-2-yloxybenzoyl)amino]butanoic acid?
The IUPAC name of 2-[(3-bromo-5-propan-2-yloxybenzoyl)amino]butanoic acid (CID 119223842) is 2-[(3-bromo-5-propan-2-yloxybenzoyl)amino]butanoic acid.
What is the SMILES notation for 2-[(3-bromo-5-propan-2-yloxybenzoyl)amino]butanoic acid?
The canonical SMILES for 2-[(3-bromo-5-propan-2-yloxybenzoyl)amino]butanoic acid is CCC(NC(=O)c1cc(Br)cc(OC(C)C)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromo-5-propan-2-yloxybenzoyl)amino]butanoic acid?
The InChIKey is CHEPWYJPVVFLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-4-12(14(18)19)16-13(17)9-5-10(15)7-11(6-9)20-8(2)3/h5-8,12H,4H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(3-bromo-5-propan-2-yloxybenzoyl)amino]butanoic acid?
2-[(3-bromo-5-propan-2-yloxybenzoyl)amino]butanoic acid has a molecular weight of 344.21 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-propan-2-yloxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 119223842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).