(2S)-2-[3-[decyl(dimethyl)silyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

C26H42N2O3Si — CID 22824833

IUPAC(2S)-2-[3-[decyl(dimethyl)silyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCCCCCCCCC[Si](C)(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C26H42N2O3Si/c1-4-5-6-7-8-9-10-13-17-32(2,3)18-16-25(29)28-24(26(30)31)19-21-20-27-23-15-12-11-14-22(21)23/h11-12,14-15,20,24,27H,4-10,13,16-19H2,1-3H3,(H,28,29)(H,30,31)/t24-/m0/s1
InChIKeyWITBJYTYPYQIPP-DEOSSOPVSA-N
MW458.72 g/mol
LogP6.52
Rot. Bonds16

About (2S)-2-[3-[decyl(dimethyl)silyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[3-[decyl(dimethyl)silyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 22824833) has the molecular formula C26H42N2O3Si and a molecular weight of 458.72 g/mol. Its IUPAC name is (2S)-2-[3-[decyl(dimethyl)silyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[decyl(dimethyl)silyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID22824833
Molecular FormulaC26H42N2O3Si
Molecular Weight458.72 g/mol
Exact Mass458.30
IUPAC Name(2S)-2-[3-[decyl(dimethyl)silyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCCCCCCCCC[Si](C)(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C26H42N2O3Si/c1-4-5-6-7-8-9-10-13-17-32(2,3)18-16-25(29)28-24(26(30)31)19-21-20-27-23-15-12-11-14-22(21)23/h11-12,14-15,20,24,27H,4-10,13,16-19H2,1-3H3,(H,28,29)(H,30,31)/t24-/m0/s1
InChIKeyWITBJYTYPYQIPP-DEOSSOPVSA-N
XLogP6.52
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.72
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
(2S)-3-(1H-indol-3-yl)-2-[[(Z)-pentadec-9-enoyl]amino]propanoic acid
CID 171117057
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 171117064
(2S)-2-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175737197
3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
CID 54399451
N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide
CID 135165358
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]propanoic acid
CID 175917614
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[decyl(dimethyl)silyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[3-[decyl(dimethyl)silyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 22824833) is (2S)-2-[3-[decyl(dimethyl)silyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[3-[decyl(dimethyl)silyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[3-[decyl(dimethyl)silyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is CCCCCCCCCC[Si](C)(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[3-[decyl(dimethyl)silyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is WITBJYTYPYQIPP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H42N2O3Si/c1-4-5-6-7-8-9-10-13-17-32(2,3)18-16-25(29)28-24(26(30)31)19-21-20-27-23-15-12-11-14-22(21)23/h11-12,14-15,20,24,27H,4-10,13,16-19H2,1-3H3,(H,28,29)(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-2-[3-[decyl(dimethyl)silyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[3-[decyl(dimethyl)silyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 458.72 g/mol, XLogP of 6.52, 16 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[decyl(dimethyl)silyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 22824833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).