(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]propanoic acid

C30H47N3O4 — CID 175917614

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]propanoic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
InChIInChI=1S/C30H47N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-19-27(34)33-28(22(2)3)29(35)32-26(30(36)37)20-23-21-31-25-18-16-15-17-24(23)25/h15-18,21-22,26,28,31H,4-14,19-20H2,1-3H3,(H,32,35)(H,33,34)(H,36,37)/t26-,28-/m0/s1
InChIKeyWUJBBBJDFWWUNJ-XCZPVHLTSA-N
MW513.72 g/mol
LogP6.12
Rot. Bonds19

About (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]propanoic acid (PubChem CID 175917614) has the molecular formula C30H47N3O4 and a molecular weight of 513.72 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]propanoic acid
PubChem CID175917614
Molecular FormulaC30H47N3O4
Molecular Weight513.72 g/mol
Exact Mass513.36
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]propanoic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
InChIInChI=1S/C30H47N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-19-27(34)33-28(22(2)3)29(35)32-26(30(36)37)20-23-21-31-25-18-16-15-17-24(23)25/h15-18,21-22,26,28,31H,4-14,19-20H2,1-3H3,(H,32,35)(H,33,34)(H,36,37)/t26-,28-/m0/s1
InChIKeyWUJBBBJDFWWUNJ-XCZPVHLTSA-N
XLogP6.12
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
(2S)-2-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175737197
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
3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
CID 54399451
(2S)-2-[[(2S)-3-methyl-2-(octanoylamino)butanoyl]amino]-3-phenylpropanoic acid
CID 139697253
(4S)-4-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 57111977
N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide
CID 135165358
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]propanoic acid (CID 175917614) is (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]propanoic acid is CCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]propanoic acid?
The InChIKey is WUJBBBJDFWWUNJ-XCZPVHLTSA-N. The full InChI is InChI=1S/C30H47N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-19-27(34)33-28(22(2)3)29(35)32-26(30(36)37)20-23-21-31-25-18-16-15-17-24(23)25/h15-18,21-22,26,28,31H,4-14,19-20H2,1-3H3,(H,32,35)(H,33,34)(H,36,37)/t26-,28-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]propanoic acid has a molecular weight of 513.72 g/mol, XLogP of 6.12, 19 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]propanoic acid is sourced from PubChem (CID 175917614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).