ethane;methyl-[3-methyl-1-[2-[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]butanoylamino]butyl]borinic acid

C24H41BN2O3 — CID 90834980

IUPACethane;methyl-[3-methyl-1-[2-[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]butanoylamino]butyl]borinic acid
SMILESCC.CCC(NC(=O)CC1CCc2ccccc2C1)C(=O)NC(CC(C)C)B(C)O
InChIInChI=1S/C22H35BN2O3.C2H6/c1-5-19(22(27)25-20(23(4)28)12-15(2)3)24-21(26)14-16-10-11-17-8-6-7-9-18(17)13-16;1-2/h6-9,15-16,19-20,28H,5,10-14H2,1-4H3,(H,24,26)(H,25,27);1-2H3
InChIKeyDIFXVDGTKHGPLA-UHFFFAOYSA-N
MW416.42 g/mol
LogP3.79
Rot. Bonds9

About ethane;methyl-[3-methyl-1-[2-[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]butanoylamino]butyl]borinic acid

ethane;methyl-[3-methyl-1-[2-[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]butanoylamino]butyl]borinic acid (PubChem CID 90834980) has the molecular formula C24H41BN2O3 and a molecular weight of 416.42 g/mol. Its IUPAC name is ethane;methyl-[3-methyl-1-[2-[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]butanoylamino]butyl]borinic acid.

Molecular Properties

Compound Nameethane;methyl-[3-methyl-1-[2-[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]butanoylamino]butyl]borinic acid
PubChem CID90834980
Molecular FormulaC24H41BN2O3
Molecular Weight416.42 g/mol
Exact Mass416.32
IUPAC Nameethane;methyl-[3-methyl-1-[2-[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]butanoylamino]butyl]borinic acid
SMILESCC.CCC(NC(=O)CC1CCc2ccccc2C1)C(=O)NC(CC(C)C)B(C)O
InChIInChI=1S/C22H35BN2O3.C2H6/c1-5-19(22(27)25-20(23(4)28)12-15(2)3)24-21(26)14-16-10-11-17-8-6-7-9-18(17)13-16;1-2/h6-9,15-16,19-20,28H,5,10-14H2,1-4H3,(H,24,26)(H,25,27);1-2H3
InChIKeyDIFXVDGTKHGPLA-UHFFFAOYSA-N
XLogP3.79
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 165382044
cis-(1R,3S)-3-[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678574
N-(2-methylpiperidin-4-yl)-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 120599788
[(1R)-1-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methoxy-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 165382056
N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide
CID 68917081
2-propyl-1,2,3,4-tetrahydronaphthalene
CID 13330225
N-piperidin-3-yl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide;hydrochloride
CID 119427896
methyl 2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-2-phenylacetate
CID 6737217
2-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid
CID 129362346
N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 76573821
2-methyl-3-(methylamino)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 79202769
[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
CID 3850789

Frequently Asked Questions

What is the IUPAC name of ethane;methyl-[3-methyl-1-[2-[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]butanoylamino]butyl]borinic acid?
The IUPAC name of ethane;methyl-[3-methyl-1-[2-[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]butanoylamino]butyl]borinic acid (CID 90834980) is ethane;methyl-[3-methyl-1-[2-[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]butanoylamino]butyl]borinic acid.
What is the SMILES notation for ethane;methyl-[3-methyl-1-[2-[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]butanoylamino]butyl]borinic acid?
The canonical SMILES for ethane;methyl-[3-methyl-1-[2-[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]butanoylamino]butyl]borinic acid is CC.CCC(NC(=O)CC1CCc2ccccc2C1)C(=O)NC(CC(C)C)B(C)O.
What is the InChIKey of ethane;methyl-[3-methyl-1-[2-[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]butanoylamino]butyl]borinic acid?
The InChIKey is DIFXVDGTKHGPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BN2O3.C2H6/c1-5-19(22(27)25-20(23(4)28)12-15(2)3)24-21(26)14-16-10-11-17-8-6-7-9-18(17)13-16;1-2/h6-9,15-16,19-20,28H,5,10-14H2,1-4H3,(H,24,26)(H,25,27);1-2H3.
What are the key properties of ethane;methyl-[3-methyl-1-[2-[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]butanoylamino]butyl]borinic acid?
ethane;methyl-[3-methyl-1-[2-[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]butanoylamino]butyl]borinic acid has a molecular weight of 416.42 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl-[3-methyl-1-[2-[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]butanoylamino]butyl]borinic acid is sourced from PubChem (CID 90834980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).