5-[(4-bromo-2-propan-2-yloxybenzoyl)amino]pentanoic acid

C15H20BrNO4 — CID 119234529

IUPAC5-[(4-bromo-2-propan-2-yloxybenzoyl)amino]pentanoic acid
SMILESCC(C)Oc1cc(Br)ccc1C(=O)NCCCCC(=O)O
InChIInChI=1S/C15H20BrNO4/c1-10(2)21-13-9-11(16)6-7-12(13)15(20)17-8-4-3-5-14(18)19/h6-7,9-10H,3-5,8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyVCBWCXAUYTUDOV-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.22
Rot. Bonds8

About 5-[(4-bromo-2-propan-2-yloxybenzoyl)amino]pentanoic acid

5-[(4-bromo-2-propan-2-yloxybenzoyl)amino]pentanoic acid (PubChem CID 119234529) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 5-[(4-bromo-2-propan-2-yloxybenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[(4-bromo-2-propan-2-yloxybenzoyl)amino]pentanoic acid
PubChem CID119234529
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name5-[(4-bromo-2-propan-2-yloxybenzoyl)amino]pentanoic acid
SMILESCC(C)Oc1cc(Br)ccc1C(=O)NCCCCC(=O)O
InChIInChI=1S/C15H20BrNO4/c1-10(2)21-13-9-11(16)6-7-12(13)15(20)17-8-4-3-5-14(18)19/h6-7,9-10H,3-5,8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyVCBWCXAUYTUDOV-UHFFFAOYSA-N
XLogP3.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.22
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

5-[(2-propan-2-yloxybenzoyl)amino]pentanoic acid
CID 119235201
4-bromo-N-(3-hydroxybutyl)-2-propan-2-yloxybenzamide
CID 111433738
5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid
CID 65308128
7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid
CID 43240050
4-bromo-N-(4-hydroxypentyl)-2-methoxybenzamide
CID 107300567
N-[(2S)-1-aminopropan-2-yl]-4-bromo-2-propan-2-yloxybenzamide
CID 120504701
5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid
CID 119234651
4-bromo-N-(2-piperidin-3-ylethyl)-2-propan-2-yloxybenzamide;hydrochloride
CID 119555844
4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide
CID 56578408
4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid
CID 43239229
11-[(2-methoxybenzoyl)amino]undecanoic acid
CID 20625360
4-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzamide
CID 78994367

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-propan-2-yloxybenzoyl)amino]pentanoic acid?
The IUPAC name of 5-[(4-bromo-2-propan-2-yloxybenzoyl)amino]pentanoic acid (CID 119234529) is 5-[(4-bromo-2-propan-2-yloxybenzoyl)amino]pentanoic acid.
What is the SMILES notation for 5-[(4-bromo-2-propan-2-yloxybenzoyl)amino]pentanoic acid?
The canonical SMILES for 5-[(4-bromo-2-propan-2-yloxybenzoyl)amino]pentanoic acid is CC(C)Oc1cc(Br)ccc1C(=O)NCCCCC(=O)O.
What is the InChIKey of 5-[(4-bromo-2-propan-2-yloxybenzoyl)amino]pentanoic acid?
The InChIKey is VCBWCXAUYTUDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-10(2)21-13-9-11(16)6-7-12(13)15(20)17-8-4-3-5-14(18)19/h6-7,9-10H,3-5,8H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 5-[(4-bromo-2-propan-2-yloxybenzoyl)amino]pentanoic acid?
5-[(4-bromo-2-propan-2-yloxybenzoyl)amino]pentanoic acid has a molecular weight of 358.23 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-propan-2-yloxybenzoyl)amino]pentanoic acid is sourced from PubChem (CID 119234529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).