3-[hydroxy(1H-indol-3-ylmethyl)phosphoryl]-2-methylpropanoic acid

C13H16NO4P — CID 101354661

IUPAC3-[hydroxy(1H-indol-3-ylmethyl)phosphoryl]-2-methylpropanoic acid
SMILESCC(CP(=O)(O)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H16NO4P/c1-9(13(15)16)7-19(17,18)8-10-6-14-12-5-3-2-4-11(10)12/h2-6,9,14H,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyOPTNIGSNDYTMMQ-UHFFFAOYSA-N
MW281.25 g/mol
LogP2.66
Rot. Bonds5

About 3-[hydroxy(1H-indol-3-ylmethyl)phosphoryl]-2-methylpropanoic acid

3-[hydroxy(1H-indol-3-ylmethyl)phosphoryl]-2-methylpropanoic acid (PubChem CID 101354661) has the molecular formula C13H16NO4P and a molecular weight of 281.25 g/mol. Its IUPAC name is 3-[hydroxy(1H-indol-3-ylmethyl)phosphoryl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[hydroxy(1H-indol-3-ylmethyl)phosphoryl]-2-methylpropanoic acid
PubChem CID101354661
Molecular FormulaC13H16NO4P
Molecular Weight281.25 g/mol
Exact Mass281.08
IUPAC Name3-[hydroxy(1H-indol-3-ylmethyl)phosphoryl]-2-methylpropanoic acid
SMILESCC(CP(=O)(O)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H16NO4P/c1-9(13(15)16)7-19(17,18)8-10-6-14-12-5-3-2-4-11(10)12/h2-6,9,14H,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyOPTNIGSNDYTMMQ-UHFFFAOYSA-N
XLogP2.66
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(1H-indol-3-ylmethylamino)propanoic acid
CID 62324113
3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 65067496
1-(1H-indol-3-yl)-4-methylpentan-3-one
CID 154964513
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid
CID 644229
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid
CID 18724266
2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 70019941
(2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid
CID 175828228
2-[4-(1H-indol-3-yl)butanoyl-(2-methylpropyl)amino]acetic acid
CID 119192587

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(1H-indol-3-ylmethyl)phosphoryl]-2-methylpropanoic acid?
The IUPAC name of 3-[hydroxy(1H-indol-3-ylmethyl)phosphoryl]-2-methylpropanoic acid (CID 101354661) is 3-[hydroxy(1H-indol-3-ylmethyl)phosphoryl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[hydroxy(1H-indol-3-ylmethyl)phosphoryl]-2-methylpropanoic acid?
The canonical SMILES for 3-[hydroxy(1H-indol-3-ylmethyl)phosphoryl]-2-methylpropanoic acid is CC(CP(=O)(O)Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-[hydroxy(1H-indol-3-ylmethyl)phosphoryl]-2-methylpropanoic acid?
The InChIKey is OPTNIGSNDYTMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO4P/c1-9(13(15)16)7-19(17,18)8-10-6-14-12-5-3-2-4-11(10)12/h2-6,9,14H,7-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[hydroxy(1H-indol-3-ylmethyl)phosphoryl]-2-methylpropanoic acid?
3-[hydroxy(1H-indol-3-ylmethyl)phosphoryl]-2-methylpropanoic acid has a molecular weight of 281.25 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(1H-indol-3-ylmethyl)phosphoryl]-2-methylpropanoic acid is sourced from PubChem (CID 101354661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).