(2S)-2-amino-3-(5,7-dibromo-1H-indol-3-yl)propanoic acid

C11H10Br2N2O2 — CID 69304000

IUPAC(2S)-2-amino-3-(5,7-dibromo-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2c(Br)cc(Br)cc12)C(=O)O
InChIInChI=1S/C11H10Br2N2O2/c12-6-2-7-5(1-9(14)11(16)17)4-15-10(7)8(13)3-6/h2-4,9,15H,1,14H2,(H,16,17)/t9-/m0/s1
InChIKeyUURVQGNSCUCIQS-VIFPVBQESA-N
MW362.02 g/mol
LogP2.65
Rot. Bonds3

About (2S)-2-amino-3-(5,7-dibromo-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(5,7-dibromo-1H-indol-3-yl)propanoic acid (PubChem CID 69304000) has the molecular formula C11H10Br2N2O2 and a molecular weight of 362.02 g/mol. Its IUPAC name is (2S)-2-amino-3-(5,7-dibromo-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(5,7-dibromo-1H-indol-3-yl)propanoic acid
PubChem CID69304000
Molecular FormulaC11H10Br2N2O2
Molecular Weight362.02 g/mol
Exact Mass359.91
IUPAC Name(2S)-2-amino-3-(5,7-dibromo-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2c(Br)cc(Br)cc12)C(=O)O
InChIInChI=1S/C11H10Br2N2O2/c12-6-2-7-5(1-9(14)11(16)17)4-15-10(7)8(13)3-6/h2-4,9,15H,1,14H2,(H,16,17)/t9-/m0/s1
InChIKeyUURVQGNSCUCIQS-VIFPVBQESA-N
XLogP2.65
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.02
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5,7-dibromo-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(5,7-dibromo-1H-indol-3-yl)propanoic acid (CID 69304000) is (2S)-2-amino-3-(5,7-dibromo-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(5,7-dibromo-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(5,7-dibromo-1H-indol-3-yl)propanoic acid is N[C@@H](Cc1c[nH]c2c(Br)cc(Br)cc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(5,7-dibromo-1H-indol-3-yl)propanoic acid?
The InChIKey is UURVQGNSCUCIQS-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10Br2N2O2/c12-6-2-7-5(1-9(14)11(16)17)4-15-10(7)8(13)3-6/h2-4,9,15H,1,14H2,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(5,7-dibromo-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(5,7-dibromo-1H-indol-3-yl)propanoic acid has a molecular weight of 362.02 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(5,7-dibromo-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 69304000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).