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

C22H30N4O4 — CID 4834158

IUPAC2-[[1-[2-amino-3-(1H-indol-2-yl)propanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C1CCN(C(=O)C(N)Cc2cc3ccccc3[nH]2)CC1)C(=O)O
InChIInChI=1S/C22H30N4O4/c1-13(2)19(22(29)30)25-20(27)14-7-9-26(10-8-14)21(28)17(23)12-16-11-15-5-3-4-6-18(15)24-16/h3-6,11,13-14,17,19,24H,7-10,12,23H2,1-2H3,(H,25,27)(H,29,30)
InChIKeyNTKFLYDWCSGCPD-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.50
Rot. Bonds7

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

2-[[1-[2-amino-3-(1H-indol-2-yl)propanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 4834158) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[[1-[2-amino-3-(1H-indol-2-yl)propanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[2-amino-3-(1H-indol-2-yl)propanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
PubChem CID4834158
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name2-[[1-[2-amino-3-(1H-indol-2-yl)propanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C1CCN(C(=O)C(N)Cc2cc3ccccc3[nH]2)CC1)C(=O)O
InChIInChI=1S/C22H30N4O4/c1-13(2)19(22(29)30)25-20(27)14-7-9-26(10-8-14)21(28)17(23)12-16-11-15-5-3-4-6-18(15)24-16/h3-6,11,13-14,17,19,24H,7-10,12,23H2,1-2H3,(H,25,27)(H,29,30)
InChIKeyNTKFLYDWCSGCPD-UHFFFAOYSA-N
XLogP1.50
TPSA128.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52993906
(2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
CID 908678
1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]piperidine-4-carboxamide
CID 40872505
(2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 7093458
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326
1-(2-amino-3-phenylpropanoyl)-N-phenylpiperidine-4-carboxamide;hydrochloride
CID 119272890
1-benzoyl-N-[2-(1H-indol-2-yl)ethyl]piperidine-4-carboxamide
CID 21030345
N-[1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl]cyclopropanecarboxamide
CID 119278106
methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate
CID 7091644
2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 3805780
1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
CID 3727242
2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid
CID 4594562

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-amino-3-(1H-indol-2-yl)propanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[1-[2-amino-3-(1H-indol-2-yl)propanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid (CID 4834158) is 2-[[1-[2-amino-3-(1H-indol-2-yl)propanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-[2-amino-3-(1H-indol-2-yl)propanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-[2-amino-3-(1H-indol-2-yl)propanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C1CCN(C(=O)C(N)Cc2cc3ccccc3[nH]2)CC1)C(=O)O.
What is the InChIKey of 2-[[1-[2-amino-3-(1H-indol-2-yl)propanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is NTKFLYDWCSGCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-13(2)19(22(29)30)25-20(27)14-7-9-26(10-8-14)21(28)17(23)12-16-11-15-5-3-4-6-18(15)24-16/h3-6,11,13-14,17,19,24H,7-10,12,23H2,1-2H3,(H,25,27)(H,29,30).
What are the key properties of 2-[[1-[2-amino-3-(1H-indol-2-yl)propanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid?
2-[[1-[2-amino-3-(1H-indol-2-yl)propanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 414.51 g/mol, XLogP of 1.50, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-amino-3-(1H-indol-2-yl)propanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 4834158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).