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

C22H29N3O4 — CID 119201566

IUPAC2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)(C)C(=O)N1CCCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)C1
InChIInChI=1S/C22H29N3O4/c1-22(2,3)21(29)25-10-6-7-14(13-25)19(26)24-18(20(27)28)11-15-12-23-17-9-5-4-8-16(15)17/h4-5,8-9,12,14,18,23H,6-7,10-11,13H2,1-3H3,(H,24,26)(H,27,28)
InChIKeyQORNTFILRLHJPV-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.56
Rot. Bonds5

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

2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 119201566) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID119201566
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)(C)C(=O)N1CCCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)C1
InChIInChI=1S/C22H29N3O4/c1-22(2,3)21(29)25-10-6-7-14(13-25)19(26)24-18(20(27)28)11-15-12-23-17-9-5-4-8-16(15)17/h4-5,8-9,12,14,18,23H,6-7,10-11,13H2,1-3H3,(H,24,26)(H,27,28)
InChIKeyQORNTFILRLHJPV-UHFFFAOYSA-N
XLogP2.56
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119201576
3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3535346
3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid
CID 120519001
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 110286392
(2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 97233904
3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3726743
2-(cyclopropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 68626670
methyl (2R)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidine-3-carbonyl)amino]propanoate
CID 55938302
N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide
CID 110286467
(3R)-1-[3-(1H-indol-3-yl)propanoyl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 40816516
(3S)-1-[3-(1H-indol-3-yl)propanoyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 40816519
1-(2,2-dimethylpropanoyl)-N-(1-phenylethyl)piperidine-3-carboxamide
CID 47984430

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 119201566) is 2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)(C)C(=O)N1CCCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)C1.
What is the InChIKey of 2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is QORNTFILRLHJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-22(2,3)21(29)25-10-6-7-14(13-25)19(26)24-18(20(27)28)11-15-12-23-17-9-5-4-8-16(15)17/h4-5,8-9,12,14,18,23H,6-7,10-11,13H2,1-3H3,(H,24,26)(H,27,28).
What are the key properties of 2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 399.49 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 119201566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).