2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid;(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C43H44BrF2N7O8 — CID 161449131

IUPAC2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid;(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESNC(Cc1c[nH]c2cc(F)ccc12)C(=O)O.NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O.NC(Cc1c[nH]c2ccc(F)cc12)C(=O)O.O=C(O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C11H11BrN2O2.2C11H11FN2O2.C10H11NO2/c2*12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16;12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h3*1-2,4-5,9,14H,3,13H2,(H,15,16);1-4,9,11H,5-6H2,(H,12,13)/t;;;9-/m...0/s1
InChIKeyWAHGNSKDCVSHBV-RWYKCJGHSA-N
MW904.77 g/mol
LogP5.19
Rot. Bonds10

About 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid;(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid;(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 161449131) has the molecular formula C43H44BrF2N7O8 and a molecular weight of 904.77 g/mol. Its IUPAC name is 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid;(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid;(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID161449131
Molecular FormulaC43H44BrF2N7O8
Molecular Weight904.77 g/mol
Exact Mass903.24
IUPAC Name2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid;(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESNC(Cc1c[nH]c2cc(F)ccc12)C(=O)O.NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O.NC(Cc1c[nH]c2ccc(F)cc12)C(=O)O.O=C(O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C11H11BrN2O2.2C11H11FN2O2.C10H11NO2/c2*12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16;12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h3*1-2,4-5,9,14H,3,13H2,(H,15,16);1-4,9,11H,5-6H2,(H,12,13)/t;;;9-/m...0/s1
InChIKeyWAHGNSKDCVSHBV-RWYKCJGHSA-N
XLogP5.19
TPSA286.66 Ų
H-Bond Donors11
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.77
LogP ≤ 55.19
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 108

Analyze 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid;(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid with MolForge

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Related Compounds

2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid
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(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
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CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
2-[[2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]acetic acid
CID 78069026
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid;(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid;(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 161449131) is 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid;(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid;(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid;(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O.NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O.NC(Cc1c[nH]c2ccc(F)cc12)C(=O)O.O=C(O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid;(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is WAHGNSKDCVSHBV-RWYKCJGHSA-N. The full InChI is InChI=1S/C11H11BrN2O2.2C11H11FN2O2.C10H11NO2/c2*12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16;12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h3*1-2,4-5,9,14H,3,13H2,(H,15,16);1-4,9,11H,5-6H2,(H,12,13)/t;;;9-/m...0/s1.
What are the key properties of 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid;(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid;(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 904.77 g/mol, XLogP of 5.19, 10 rotatable bonds, 11 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid;(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 161449131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).