(2R)-2-[3-(4-bromophenyl)propanoylamino]propanoic acid

C12H14BrNO3 — CID 91645218

IUPAC(2R)-2-[3-(4-bromophenyl)propanoylamino]propanoic acid
SMILESC[C@@H](NC(=O)CCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H14BrNO3/c1-8(12(16)17)14-11(15)7-4-9-2-5-10(13)6-3-9/h2-3,5-6,8H,4,7H2,1H3,(H,14,15)(H,16,17)/t8-/m1/s1
InChIKeyCKSSBODGWKTZNG-MRVPVSSYSA-N
MW300.15 g/mol
LogP1.97
Rot. Bonds5

About (2R)-2-[3-(4-bromophenyl)propanoylamino]propanoic acid

(2R)-2-[3-(4-bromophenyl)propanoylamino]propanoic acid (PubChem CID 91645218) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is (2R)-2-[3-(4-bromophenyl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(4-bromophenyl)propanoylamino]propanoic acid
PubChem CID91645218
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name(2R)-2-[3-(4-bromophenyl)propanoylamino]propanoic acid
SMILESC[C@@H](NC(=O)CCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H14BrNO3/c1-8(12(16)17)14-11(15)7-4-9-2-5-10(13)6-3-9/h2-3,5-6,8H,4,7H2,1H3,(H,14,15)(H,16,17)/t8-/m1/s1
InChIKeyCKSSBODGWKTZNG-MRVPVSSYSA-N
XLogP1.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(4-bromophenyl)propanoylamino]propanoic acid?
The IUPAC name of (2R)-2-[3-(4-bromophenyl)propanoylamino]propanoic acid (CID 91645218) is (2R)-2-[3-(4-bromophenyl)propanoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[3-(4-bromophenyl)propanoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[3-(4-bromophenyl)propanoylamino]propanoic acid is C[C@@H](NC(=O)CCc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[3-(4-bromophenyl)propanoylamino]propanoic acid?
The InChIKey is CKSSBODGWKTZNG-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8(12(16)17)14-11(15)7-4-9-2-5-10(13)6-3-9/h2-3,5-6,8H,4,7H2,1H3,(H,14,15)(H,16,17)/t8-/m1/s1.
What are the key properties of (2R)-2-[3-(4-bromophenyl)propanoylamino]propanoic acid?
(2R)-2-[3-(4-bromophenyl)propanoylamino]propanoic acid has a molecular weight of 300.15 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(4-bromophenyl)propanoylamino]propanoic acid is sourced from PubChem (CID 91645218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).