4-acetamido-5-(3-bromo-4-chlorophenyl)pentanoic acid

C13H15BrClNO3 — CID 83231157

IUPAC4-acetamido-5-(3-bromo-4-chlorophenyl)pentanoic acid
SMILESCC(=O)NC(CCC(=O)O)Cc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H15BrClNO3/c1-8(17)16-10(3-5-13(18)19)6-9-2-4-12(15)11(14)7-9/h2,4,7,10H,3,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyFDZSEOZPHKZJDD-UHFFFAOYSA-N
MW348.62 g/mol
LogP3.01
Rot. Bonds6

About 4-acetamido-5-(3-bromo-4-chlorophenyl)pentanoic acid

4-acetamido-5-(3-bromo-4-chlorophenyl)pentanoic acid (PubChem CID 83231157) has the molecular formula C13H15BrClNO3 and a molecular weight of 348.62 g/mol. Its IUPAC name is 4-acetamido-5-(3-bromo-4-chlorophenyl)pentanoic acid.

Molecular Properties

Compound Name4-acetamido-5-(3-bromo-4-chlorophenyl)pentanoic acid
PubChem CID83231157
Molecular FormulaC13H15BrClNO3
Molecular Weight348.62 g/mol
Exact Mass346.99
IUPAC Name4-acetamido-5-(3-bromo-4-chlorophenyl)pentanoic acid
SMILESCC(=O)NC(CCC(=O)O)Cc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H15BrClNO3/c1-8(17)16-10(3-5-13(18)19)6-9-2-4-12(15)11(14)7-9/h2,4,7,10H,3,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyFDZSEOZPHKZJDD-UHFFFAOYSA-N
XLogP3.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid
CID 146013512
4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid
CID 83230166
methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride
CID 68768672
4-[(4-chloro-3-methoxyphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122092058
2-[(3-bromo-4-chlorophenyl)methyl-propan-2-ylamino]acetic acid
CID 83240855
4-[(4-chloro-3-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 120512052
5-(4-bromo-3-methylphenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 103714200
5-(3-chloro-4-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 103775222
(4S)-4-acetamido-5-fluoropentanoic acid
CID 13477559
2-[2-acetamidoethyl-[(3-bromo-4-chlorophenyl)methyl]amino]propanoic acid
CID 122039395
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
(4S)-4-acetamido-5-(2-methoxyphenyl)pentanoic acid
CID 174315167

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-(3-bromo-4-chlorophenyl)pentanoic acid?
The IUPAC name of 4-acetamido-5-(3-bromo-4-chlorophenyl)pentanoic acid (CID 83231157) is 4-acetamido-5-(3-bromo-4-chlorophenyl)pentanoic acid.
What is the SMILES notation for 4-acetamido-5-(3-bromo-4-chlorophenyl)pentanoic acid?
The canonical SMILES for 4-acetamido-5-(3-bromo-4-chlorophenyl)pentanoic acid is CC(=O)NC(CCC(=O)O)Cc1ccc(Cl)c(Br)c1.
What is the InChIKey of 4-acetamido-5-(3-bromo-4-chlorophenyl)pentanoic acid?
The InChIKey is FDZSEOZPHKZJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3/c1-8(17)16-10(3-5-13(18)19)6-9-2-4-12(15)11(14)7-9/h2,4,7,10H,3,5-6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-acetamido-5-(3-bromo-4-chlorophenyl)pentanoic acid?
4-acetamido-5-(3-bromo-4-chlorophenyl)pentanoic acid has a molecular weight of 348.62 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5-(3-bromo-4-chlorophenyl)pentanoic acid is sourced from PubChem (CID 83231157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).