(2R)-2-acetamido-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid

C18H15Br2NO4 — CID 10389914

IUPAC(2R)-2-acetamido-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid
SMILESCC(=O)N[C@H](Cc1ccc(C(=O)c2cc(Br)ccc2Br)cc1)C(=O)O
InChIInChI=1S/C18H15Br2NO4/c1-10(22)21-16(18(24)25)8-11-2-4-12(5-3-11)17(23)14-9-13(19)6-7-15(14)20/h2-7,9,16H,8H2,1H3,(H,21,22)(H,24,25)/t16-/m1/s1
InChIKeyZKXAPKSUZDFZBF-MRXNPFEDSA-N
MW469.13 g/mol
LogP3.57
Rot. Bonds6

About (2R)-2-acetamido-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid

(2R)-2-acetamido-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid (PubChem CID 10389914) has the molecular formula C18H15Br2NO4 and a molecular weight of 469.13 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid
PubChem CID10389914
Molecular FormulaC18H15Br2NO4
Molecular Weight469.13 g/mol
Exact Mass466.94
IUPAC Name(2R)-2-acetamido-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid
SMILESCC(=O)N[C@H](Cc1ccc(C(=O)c2cc(Br)ccc2Br)cc1)C(=O)O
InChIInChI=1S/C18H15Br2NO4/c1-10(22)21-16(18(24)25)8-11-2-4-12(5-3-11)17(23)14-9-13(19)6-7-15(14)20/h2-7,9,16H,8H2,1H3,(H,21,22)(H,24,25)/t16-/m1/s1
InChIKeyZKXAPKSUZDFZBF-MRXNPFEDSA-N
XLogP3.57
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.13
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid
CID 10342440
methyl (2S)-2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoate
CID 10026290
2-acetamido-3-(2,4-dibromophenyl)propanoic acid
CID 167731368
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 167716194
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane
CID 160604055
2-[(2-amino-5-bromobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid
CID 18422774
2-acetamido-3-(4-boronophenyl)propanoic acid
CID 72627400
2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
(2R)-2-[(2,5-dibromobenzoyl)amino]-4-methylpentanoic acid
CID 104916277
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid
CID 167735603

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid (CID 10389914) is (2R)-2-acetamido-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid is CC(=O)N[C@H](Cc1ccc(C(=O)c2cc(Br)ccc2Br)cc1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid?
The InChIKey is ZKXAPKSUZDFZBF-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15Br2NO4/c1-10(22)21-16(18(24)25)8-11-2-4-12(5-3-11)17(23)14-9-13(19)6-7-15(14)20/h2-7,9,16H,8H2,1H3,(H,21,22)(H,24,25)/t16-/m1/s1.
What are the key properties of (2R)-2-acetamido-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid?
(2R)-2-acetamido-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid has a molecular weight of 469.13 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid is sourced from PubChem (CID 10389914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).