N-[3-[4-(2-hydroxyethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid

C16H26BNO5 — CID 123750096

IUPACN-[3-[4-(2-hydroxyethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid
SMILESCB(O)NC(Cc1ccc(OCCO)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26BNO5/c1-16(2,3)23-15(20)14(18-17(4)21)11-12-5-7-13(8-6-12)22-10-9-19/h5-8,14,18-19,21H,9-11H2,1-4H3
InChIKeyAGEIZGGMFZDGPS-UHFFFAOYSA-N
MW323.20 g/mol
LogP1.01
Rot. Bonds8

About N-[3-[4-(2-hydroxyethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid

N-[3-[4-(2-hydroxyethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid (PubChem CID 123750096) has the molecular formula C16H26BNO5 and a molecular weight of 323.20 g/mol. Its IUPAC name is N-[3-[4-(2-hydroxyethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[3-[4-(2-hydroxyethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid
PubChem CID123750096
Molecular FormulaC16H26BNO5
Molecular Weight323.20 g/mol
Exact Mass323.19
IUPAC NameN-[3-[4-(2-hydroxyethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid
SMILESCB(O)NC(Cc1ccc(OCCO)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26BNO5/c1-16(2,3)23-15(20)14(18-17(4)21)11-12-5-7-13(8-6-12)22-10-9-19/h5-8,14,18-19,21H,9-11H2,1-4H3
InChIKeyAGEIZGGMFZDGPS-UHFFFAOYSA-N
XLogP1.01
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-[2-(3-azidopropylsulfonyloxy)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid
CID 123899575
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 178183360
3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139211232
2-[tert-butyl(dimethyl)silyl]oxyethyl (2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10698785
tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545
tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10892684
tert-butyl (2R)-2-amino-3-[4-(fluoromethoxy)phenyl]propanoate
CID 71164693
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720
(2R)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 150928139
methyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 59621061
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-hydroxyethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid?
The IUPAC name of N-[3-[4-(2-hydroxyethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid (CID 123750096) is N-[3-[4-(2-hydroxyethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid.
What is the SMILES notation for N-[3-[4-(2-hydroxyethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid?
The canonical SMILES for N-[3-[4-(2-hydroxyethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid is CB(O)NC(Cc1ccc(OCCO)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of N-[3-[4-(2-hydroxyethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid?
The InChIKey is AGEIZGGMFZDGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO5/c1-16(2,3)23-15(20)14(18-17(4)21)11-12-5-7-13(8-6-12)22-10-9-19/h5-8,14,18-19,21H,9-11H2,1-4H3.
What are the key properties of N-[3-[4-(2-hydroxyethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid?
N-[3-[4-(2-hydroxyethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid has a molecular weight of 323.20 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-hydroxyethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid is sourced from PubChem (CID 123750096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).