5-amino-4-hydroxy-6-(1H-indol-3-yl)-2,2-dimethylhex-3-enoic acid

C16H20N2O3 — CID 150021228

IUPAC5-amino-4-hydroxy-6-(1H-indol-3-yl)-2,2-dimethylhex-3-enoic acid
SMILESCC(C)(C=C(O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H20N2O3/c1-16(2,15(20)21)8-14(19)12(17)7-10-9-18-13-6-4-3-5-11(10)13/h3-6,8-9,12,18-19H,7,17H2,1-2H3,(H,20,21)
InChIKeyDFHISNUNWMDSNN-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.59
Rot. Bonds5

About 5-amino-4-hydroxy-6-(1H-indol-3-yl)-2,2-dimethylhex-3-enoic acid

5-amino-4-hydroxy-6-(1H-indol-3-yl)-2,2-dimethylhex-3-enoic acid (PubChem CID 150021228) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-amino-4-hydroxy-6-(1H-indol-3-yl)-2,2-dimethylhex-3-enoic acid.

Molecular Properties

Compound Name5-amino-4-hydroxy-6-(1H-indol-3-yl)-2,2-dimethylhex-3-enoic acid
PubChem CID150021228
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name5-amino-4-hydroxy-6-(1H-indol-3-yl)-2,2-dimethylhex-3-enoic acid
SMILESCC(C)(C=C(O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H20N2O3/c1-16(2,15(20)21)8-14(19)12(17)7-10-9-18-13-6-4-3-5-11(10)13/h3-6,8-9,12,18-19H,7,17H2,1-2H3,(H,20,21)
InChIKeyDFHISNUNWMDSNN-UHFFFAOYSA-N
XLogP2.59
TPSA99.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(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
acetaldehyde;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 88778377
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
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CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-hydroxy-2-phenylpropanoic acid
CID 86649661
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
(2R)-2-amino-3-(1H-indol-3-yl)propanoyl fluoride
CID 175991895
trimethylsilyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 85288956
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid
CID 121440286

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-hydroxy-6-(1H-indol-3-yl)-2,2-dimethylhex-3-enoic acid?
The IUPAC name of 5-amino-4-hydroxy-6-(1H-indol-3-yl)-2,2-dimethylhex-3-enoic acid (CID 150021228) is 5-amino-4-hydroxy-6-(1H-indol-3-yl)-2,2-dimethylhex-3-enoic acid.
What is the SMILES notation for 5-amino-4-hydroxy-6-(1H-indol-3-yl)-2,2-dimethylhex-3-enoic acid?
The canonical SMILES for 5-amino-4-hydroxy-6-(1H-indol-3-yl)-2,2-dimethylhex-3-enoic acid is CC(C)(C=C(O)C(N)Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 5-amino-4-hydroxy-6-(1H-indol-3-yl)-2,2-dimethylhex-3-enoic acid?
The InChIKey is DFHISNUNWMDSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2,15(20)21)8-14(19)12(17)7-10-9-18-13-6-4-3-5-11(10)13/h3-6,8-9,12,18-19H,7,17H2,1-2H3,(H,20,21).
What are the key properties of 5-amino-4-hydroxy-6-(1H-indol-3-yl)-2,2-dimethylhex-3-enoic acid?
5-amino-4-hydroxy-6-(1H-indol-3-yl)-2,2-dimethylhex-3-enoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.59, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-hydroxy-6-(1H-indol-3-yl)-2,2-dimethylhex-3-enoic acid is sourced from PubChem (CID 150021228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).