3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid

C21H27N3O4 — CID 119201576

IUPAC3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCC(C)C(=O)N1CCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)CC1
InChIInChI=1S/C21H27N3O4/c1-13(2)20(26)24-9-7-14(8-10-24)19(25)23-18(21(27)28)11-15-12-22-17-6-4-3-5-16(15)17/h3-6,12-14,18,22H,7-11H2,1-2H3,(H,23,25)(H,27,28)
InChIKeyFASYNWISPSJABM-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.17
Rot. Bonds6

About 3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid

3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 119201576) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
PubChem CID119201576
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCC(C)C(=O)N1CCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)CC1
InChIInChI=1S/C21H27N3O4/c1-13(2)20(26)24-9-7-14(8-10-24)19(25)23-18(21(27)28)11-15-12-22-17-6-4-3-5-16(15)17/h3-6,12-14,18,22H,7-11H2,1-2H3,(H,23,25)(H,27,28)
InChIKeyFASYNWISPSJABM-UHFFFAOYSA-N
XLogP2.17
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3535346
N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide
CID 110286467
3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3726743
2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid
CID 4594562
3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid
CID 120519001
2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 119201566
(2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 97233904
N-[3-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647922
methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate
CID 7091644
1-[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-N-methylpiperidine-4-carboxamide
CID 55520175
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate
CID 70535842

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid (CID 119201576) is 3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid is CC(C)C(=O)N1CCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)CC1.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is FASYNWISPSJABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-13(2)20(26)24-9-7-14(8-10-24)19(25)23-18(21(27)28)11-15-12-22-17-6-4-3-5-16(15)17/h3-6,12-14,18,22H,7-11H2,1-2H3,(H,23,25)(H,27,28).
What are the key properties of 3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid?
3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 385.46 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119201576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).