benzyl (2S)-2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-pentanoylamino]-3-methylbutanoate

C29H40BNO5 — CID 24886659

IUPACbenzyl (2S)-2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
SMILESCCCCC(=O)N(Cc1ccc(B2OCC(C)(C)CO2)cc1)[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C29H40BNO5/c1-6-7-13-26(32)31(27(22(2)3)28(33)34-19-24-11-9-8-10-12-24)18-23-14-16-25(17-15-23)30-35-20-29(4,5)21-36-30/h8-12,14-17,22,27H,6-7,13,18-21H2,1-5H3/t27-/m0/s1
InChIKeyXRXBFOUXGDXVAT-MHZLTWQESA-N
MW493.45 g/mol
LogP4.74
Rot. Bonds11

About benzyl (2S)-2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-pentanoylamino]-3-methylbutanoate

benzyl (2S)-2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-pentanoylamino]-3-methylbutanoate (PubChem CID 24886659) has the molecular formula C29H40BNO5 and a molecular weight of 493.45 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-pentanoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
PubChem CID24886659
Molecular FormulaC29H40BNO5
Molecular Weight493.45 g/mol
Exact Mass493.30
IUPAC Namebenzyl (2S)-2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
SMILESCCCCC(=O)N(Cc1ccc(B2OCC(C)(C)CO2)cc1)[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C29H40BNO5/c1-6-7-13-26(32)31(27(22(2)3)28(33)34-19-24-11-9-8-10-12-24)18-23-14-16-25(17-15-23)30-35-20-29(4,5)21-36-30/h8-12,14-17,22,27H,6-7,13,18-21H2,1-5H3/t27-/m0/s1
InChIKeyXRXBFOUXGDXVAT-MHZLTWQESA-N
XLogP4.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 91668330
benzyl 2-[benzyl(octanoyl)amino]-2-phenylacetate
CID 135023630
N-benzyl-N-butan-2-ylpentanamide
CID 78842113
benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate
CID 125382367
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
N-benzyl-N-(1-cyclopropylethyl)pentanamide
CID 78805275
acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 175004099
methyl (2S)-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 141134669
methyl (2R)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 66577388
benzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate
CID 22859932
1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]hexan-1-one
CID 25258886
methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 144597321

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-pentanoylamino]-3-methylbutanoate (CID 24886659) is benzyl (2S)-2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-pentanoylamino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-pentanoylamino]-3-methylbutanoate is CCCCC(=O)N(Cc1ccc(B2OCC(C)(C)CO2)cc1)[C@H](C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (2S)-2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The InChIKey is XRXBFOUXGDXVAT-MHZLTWQESA-N. The full InChI is InChI=1S/C29H40BNO5/c1-6-7-13-26(32)31(27(22(2)3)28(33)34-19-24-11-9-8-10-12-24)18-23-14-16-25(17-15-23)30-35-20-29(4,5)21-36-30/h8-12,14-17,22,27H,6-7,13,18-21H2,1-5H3/t27-/m0/s1.
What are the key properties of benzyl (2S)-2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-pentanoylamino]-3-methylbutanoate?
benzyl (2S)-2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-pentanoylamino]-3-methylbutanoate has a molecular weight of 493.45 g/mol, XLogP of 4.74, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-pentanoylamino]-3-methylbutanoate is sourced from PubChem (CID 24886659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).