3-amino-3-(5-bromofuran-2-yl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid

C28H42BrN5O10 — CID 174625241

IUPAC3-amino-3-(5-bromofuran-2-yl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid
SMILESCC(C)CC(N)C(=O)O.CC(O)C(N)C(=O)O.NC(CC(=O)O)c1ccc(Br)o1.NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O2.C7H8BrNO3.C6H13NO2.C4H9NO3/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;8-6-2-1-5(12-6)4(9)3-7(10)11;1-4(2)3-5(7)6(8)9;1-2(6)3(5)4(7)8/h1-4,6,9,13H,5,12H2,(H,14,15);1-2,4H,3,9H2,(H,10,11);4-5H,3,7H2,1-2H3,(H,8,9);2-3,6H,5H2,1H3,(H,7,8)
InChIKeyNEQMCALVUMGOBC-UHFFFAOYSA-N
MW688.57 g/mol
LogP1.86
Rot. Bonds11

About 3-amino-3-(5-bromofuran-2-yl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid

3-amino-3-(5-bromofuran-2-yl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid (PubChem CID 174625241) has the molecular formula C28H42BrN5O10 and a molecular weight of 688.57 g/mol. Its IUPAC name is 3-amino-3-(5-bromofuran-2-yl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-bromofuran-2-yl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid
PubChem CID174625241
Molecular FormulaC28H42BrN5O10
Molecular Weight688.57 g/mol
Exact Mass687.21
IUPAC Name3-amino-3-(5-bromofuran-2-yl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid
SMILESCC(C)CC(N)C(=O)O.CC(O)C(N)C(=O)O.NC(CC(=O)O)c1ccc(Br)o1.NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O2.C7H8BrNO3.C6H13NO2.C4H9NO3/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;8-6-2-1-5(12-6)4(9)3-7(10)11;1-4(2)3-5(7)6(8)9;1-2(6)3(5)4(7)8/h1-4,6,9,13H,5,12H2,(H,14,15);1-2,4H,3,9H2,(H,10,11);4-5H,3,7H2,1-2H3,(H,8,9);2-3,6H,5H2,1H3,(H,7,8)
InChIKeyNEQMCALVUMGOBC-UHFFFAOYSA-N
XLogP1.86
TPSA302.44 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.57
LogP ≤ 51.86
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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Related Compounds

2-aminobutanedioic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid;2,4-diamino-4-oxobutanoic acid
CID 174969857
bis(2-amino-3-hydroxybutanoic acid);2-amino-3-(1H-indol-3-yl)propanoic acid;bis(2,4-diamino-4-oxobutanoic acid);2,5-diamino-5-oxopentanoic acid
CID 174382903
2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 67565761
3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid
CID 174609373
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 158041613
2-aminoacetic acid;(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 68987869
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-bromofuran-2-yl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid?
The IUPAC name of 3-amino-3-(5-bromofuran-2-yl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid (CID 174625241) is 3-amino-3-(5-bromofuran-2-yl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid.
What is the SMILES notation for 3-amino-3-(5-bromofuran-2-yl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid?
The canonical SMILES for 3-amino-3-(5-bromofuran-2-yl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid is CC(C)CC(N)C(=O)O.CC(O)C(N)C(=O)O.NC(CC(=O)O)c1ccc(Br)o1.NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-amino-3-(5-bromofuran-2-yl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid?
The InChIKey is NEQMCALVUMGOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.C7H8BrNO3.C6H13NO2.C4H9NO3/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;8-6-2-1-5(12-6)4(9)3-7(10)11;1-4(2)3-5(7)6(8)9;1-2(6)3(5)4(7)8/h1-4,6,9,13H,5,12H2,(H,14,15);1-2,4H,3,9H2,(H,10,11);4-5H,3,7H2,1-2H3,(H,8,9);2-3,6H,5H2,1H3,(H,7,8).
What are the key properties of 3-amino-3-(5-bromofuran-2-yl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid?
3-amino-3-(5-bromofuran-2-yl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid has a molecular weight of 688.57 g/mol, XLogP of 1.86, 11 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-bromofuran-2-yl)propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid is sourced from PubChem (CID 174625241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).