methyl (2S)-3-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate

C28H38BNO5 — CID 172805135

IUPACmethyl (2S)-3-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
SMILESCOC(=O)[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(C)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H38BNO5/c1-18(30-24(31)20-10-14-21(15-11-20)26(2,3)4)23(25(32)33-9)19-12-16-22(17-13-19)29-34-27(5,6)28(7,8)35-29/h10-18,23H,1-9H3,(H,30,31)/t18?,23-/m1/s1
InChIKeyRKENPQNXEDUGOU-WBPHRXDCSA-N
MW479.43 g/mol
LogP4.36
Rot. Bonds6

About methyl (2S)-3-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate

methyl (2S)-3-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate (PubChem CID 172805135) has the molecular formula C28H38BNO5 and a molecular weight of 479.43 g/mol. Its IUPAC name is methyl (2S)-3-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
PubChem CID172805135
Molecular FormulaC28H38BNO5
Molecular Weight479.43 g/mol
Exact Mass479.28
IUPAC Namemethyl (2S)-3-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
SMILESCOC(=O)[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(C)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H38BNO5/c1-18(30-24(31)20-10-14-21(15-11-20)26(2,3)4)23(25(32)33-9)19-12-16-22(17-13-19)29-34-27(5,6)28(7,8)35-29/h10-18,23H,1-9H3,(H,30,31)/t18?,23-/m1/s1
InChIKeyRKENPQNXEDUGOU-WBPHRXDCSA-N
XLogP4.36
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate
CID 123357052
tert-butyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 172766473
N-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 175122328
N-[(1S)-1-pyridin-2-ylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 170903439
methyl 2-(tert-butylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 135049262
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 66961775
methyl (2S)-2-amino-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 75487352
N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 70351953
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
methyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 123802194
methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]butanoate
CID 68710239

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate?
The IUPAC name of methyl (2S)-3-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate (CID 172805135) is methyl (2S)-3-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate.
What is the SMILES notation for methyl (2S)-3-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate?
The canonical SMILES for methyl (2S)-3-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate is COC(=O)[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(C)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl (2S)-3-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate?
The InChIKey is RKENPQNXEDUGOU-WBPHRXDCSA-N. The full InChI is InChI=1S/C28H38BNO5/c1-18(30-24(31)20-10-14-21(15-11-20)26(2,3)4)23(25(32)33-9)19-12-16-22(17-13-19)29-34-27(5,6)28(7,8)35-29/h10-18,23H,1-9H3,(H,30,31)/t18?,23-/m1/s1.
What are the key properties of methyl (2S)-3-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate?
methyl (2S)-3-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate has a molecular weight of 479.43 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate is sourced from PubChem (CID 172805135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).