(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid

C13H16BrNO4 — CID 97324036

IUPAC(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
SMILESCOCCC(=O)N[C@H](CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO4/c1-19-7-6-12(16)15-11(8-13(17)18)9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyJUXHXPMFLQQFLQ-LLVKDONJSA-N
MW330.18 g/mol
LogP2.12
Rot. Bonds7

About (3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid

(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid (PubChem CID 97324036) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is (3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
PubChem CID97324036
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
SMILESCOCCC(=O)N[C@H](CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO4/c1-19-7-6-12(16)15-11(8-13(17)18)9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyJUXHXPMFLQQFLQ-LLVKDONJSA-N
XLogP2.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 119192481
3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid
CID 119188757
methyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate
CID 96528487
3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid
CID 75513310
3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid
CID 119209901
3-[[2-(2-methoxyethoxy)acetyl]amino]-3-phenylpropanoic acid
CID 43358425
methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
CID 124687173
N-[1-(4-bromophenyl)propyl]-2-(2-methoxyethylamino)acetamide
CID 78914131
3-(4-bromophenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid
CID 119188760
3-[[2-(2-methoxyethylamino)acetyl]amino]-3-phenylpropanoic acid
CID 79281949
ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride
CID 119316759
3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2766043

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid?
The IUPAC name of (3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid (CID 97324036) is (3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid.
What is the SMILES notation for (3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid?
The canonical SMILES for (3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid is COCCC(=O)N[C@H](CC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of (3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid?
The InChIKey is JUXHXPMFLQQFLQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-19-7-6-12(16)15-11(8-13(17)18)9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3,(H,15,16)(H,17,18)/t11-/m1/s1.
What are the key properties of (3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid?
(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid has a molecular weight of 330.18 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid is sourced from PubChem (CID 97324036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).