N-[1-(tert-butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylboronamidic acid

C16H24BN3O2 — CID 59768352

IUPACN-[1-(tert-butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylboronamidic acid
SMILESCB(O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)(C)C
InChIInChI=1S/C16H24BN3O2/c1-16(2,3)19-15(21)14(20-17(4)22)9-11-10-18-13-8-6-5-7-12(11)13/h5-8,10,14,18,20,22H,9H2,1-4H3,(H,19,21)
InChIKeyXTRQNRGBMRTNHB-UHFFFAOYSA-N
MW301.20 g/mol
LogP1.69
Rot. Bonds5

About N-[1-(tert-butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylboronamidic acid

N-[1-(tert-butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylboronamidic acid (PubChem CID 59768352) has the molecular formula C16H24BN3O2 and a molecular weight of 301.20 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[1-(tert-butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylboronamidic acid
PubChem CID59768352
Molecular FormulaC16H24BN3O2
Molecular Weight301.20 g/mol
Exact Mass301.20
IUPAC NameN-[1-(tert-butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylboronamidic acid
SMILESCB(O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)(C)C
InChIInChI=1S/C16H24BN3O2/c1-16(2,3)19-15(21)14(20-17(4)22)9-11-10-18-13-8-6-5-7-12(11)13/h5-8,10,14,18,20,22H,9H2,1-4H3,(H,19,21)
InChIKeyXTRQNRGBMRTNHB-UHFFFAOYSA-N
XLogP1.69
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(tert-butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylboronamidic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1H-indol-3-yl)propanamide
CID 119956154
ethane;3-(1H-indol-3-yl)-N-methyl-2-(methylamino)propanamide
CID 144733138
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
1-(1H-indol-3-yl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one
CID 138496335
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxyamino]propanoic acid
CID 129192457
(2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanethioic S-acid
CID 175924820
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
5-[[1-(tert-butylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxopentanoic acid
CID 59065097
2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate
CID 169008228
N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 111433482

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylboronamidic acid?
The IUPAC name of N-[1-(tert-butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylboronamidic acid (CID 59768352) is N-[1-(tert-butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylboronamidic acid.
What is the SMILES notation for N-[1-(tert-butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylboronamidic acid?
The canonical SMILES for N-[1-(tert-butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylboronamidic acid is CB(O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)(C)C.
What is the InChIKey of N-[1-(tert-butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylboronamidic acid?
The InChIKey is XTRQNRGBMRTNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BN3O2/c1-16(2,3)19-15(21)14(20-17(4)22)9-11-10-18-13-8-6-5-7-12(11)13/h5-8,10,14,18,20,22H,9H2,1-4H3,(H,19,21).
What are the key properties of N-[1-(tert-butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylboronamidic acid?
N-[1-(tert-butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylboronamidic acid has a molecular weight of 301.20 g/mol, XLogP of 1.69, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(tert-butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylboronamidic acid is sourced from PubChem (CID 59768352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).