(3S)-3-amino-3-(2-bromo-1H-pyrrol-3-yl)propanoic acid

C7H9BrN2O2 — CID 130718416

IUPAC(3S)-3-amino-3-(2-bromo-1H-pyrrol-3-yl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1cc[nH]c1Br
InChIInChI=1S/C7H9BrN2O2/c8-7-4(1-2-10-7)5(9)3-6(11)12/h1-2,5,10H,3,9H2,(H,11,12)/t5-/m0/s1
InChIKeyLHMGQGPDPRWSKV-YFKPBYRVSA-N
MW233.06 g/mol
LogP1.25
Rot. Bonds3

About (3S)-3-amino-3-(2-bromo-1H-pyrrol-3-yl)propanoic acid

(3S)-3-amino-3-(2-bromo-1H-pyrrol-3-yl)propanoic acid (PubChem CID 130718416) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-bromo-1H-pyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-bromo-1H-pyrrol-3-yl)propanoic acid
PubChem CID130718416
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Name(3S)-3-amino-3-(2-bromo-1H-pyrrol-3-yl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1cc[nH]c1Br
InChIInChI=1S/C7H9BrN2O2/c8-7-4(1-2-10-7)5(9)3-6(11)12/h1-2,5,10H,3,9H2,(H,11,12)/t5-/m0/s1
InChIKeyLHMGQGPDPRWSKV-YFKPBYRVSA-N
XLogP1.25
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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(3R)-3-amino-3-(3-cyano-1H-pyrrol-2-yl)propanoic acid
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(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-bromo-1H-pyrrol-3-yl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(2-bromo-1H-pyrrol-3-yl)propanoic acid (CID 130718416) is (3S)-3-amino-3-(2-bromo-1H-pyrrol-3-yl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(2-bromo-1H-pyrrol-3-yl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(2-bromo-1H-pyrrol-3-yl)propanoic acid is N[C@@H](CC(=O)O)c1cc[nH]c1Br.
What is the InChIKey of (3S)-3-amino-3-(2-bromo-1H-pyrrol-3-yl)propanoic acid?
The InChIKey is LHMGQGPDPRWSKV-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c8-7-4(1-2-10-7)5(9)3-6(11)12/h1-2,5,10H,3,9H2,(H,11,12)/t5-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2-bromo-1H-pyrrol-3-yl)propanoic acid?
(3S)-3-amino-3-(2-bromo-1H-pyrrol-3-yl)propanoic acid has a molecular weight of 233.06 g/mol, XLogP of 1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-bromo-1H-pyrrol-3-yl)propanoic acid is sourced from PubChem (CID 130718416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).