(2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

C22H24N4O6 — CID 138734505

IUPAC(2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESNC(Cc1c[nH]c2ccc(O)cc12)C(=O)O.N[C@@H](Cc1c(O)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/2C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10;12-8(11(15)16)5-7-6-3-1-2-4-9(6)13-10(7)14/h1-2,4-5,9,13-14H,3,12H2,(H,15,16);1-4,8,13-14H,5,12H2,(H,15,16)/t;8-/m.0/s1
InChIKeyVOSIHUPZUFQZSM-WDBKTSHHSA-N
MW440.46 g/mol
LogP1.66
Rot. Bonds6

About (2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 138734505) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem CID138734505
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Name(2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESNC(Cc1c[nH]c2ccc(O)cc12)C(=O)O.N[C@@H](Cc1c(O)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/2C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10;12-8(11(15)16)5-7-6-3-1-2-4-9(6)13-10(7)14/h1-2,4-5,9,13-14H,3,12H2,(H,15,16);1-4,8,13-14H,5,12H2,(H,15,16)/t;8-/m.0/s1
InChIKeyVOSIHUPZUFQZSM-WDBKTSHHSA-N
XLogP1.66
TPSA198.68 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 51.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 164563516
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(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
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CID 159424306
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-phenylpropanoic acid
CID 67100143
2-amino-3-(1H-indol-3-yl)propanoic acid;nitric acid
CID 67632741
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CID 144798694
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 138734505) is (2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O.N[C@@H](Cc1c(O)[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is VOSIHUPZUFQZSM-WDBKTSHHSA-N. The full InChI is InChI=1S/2C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10;12-8(11(15)16)5-7-6-3-1-2-4-9(6)13-10(7)14/h1-2,4-5,9,13-14H,3,12H2,(H,15,16);1-4,8,13-14H,5,12H2,(H,15,16)/t;8-/m.0/s1.
What are the key properties of (2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 440.46 g/mol, XLogP of 1.66, 6 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 138734505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).