[(1R)-1-[[2-[benzoyl(ethyl)amino]acetyl]amino]-2-phenylethoxy]boronic acid

C19H23BN2O5 — CID 142771954

IUPAC[(1R)-1-[[2-[benzoyl(ethyl)amino]acetyl]amino]-2-phenylethoxy]boronic acid
SMILESCCN(CC(=O)N[C@@H](Cc1ccccc1)OB(O)O)C(=O)c1ccccc1
InChIInChI=1S/C19H23BN2O5/c1-2-22(19(24)16-11-7-4-8-12-16)14-17(23)21-18(27-20(25)26)13-15-9-5-3-6-10-15/h3-12,18,25-26H,2,13-14H2,1H3,(H,21,23)/t18-/m1/s1
InChIKeyPTEVRBMBMVAOHD-GOSISDBHSA-N
MW370.21 g/mol
LogP0.82
Rot. Bonds9

About [(1R)-1-[[2-[benzoyl(ethyl)amino]acetyl]amino]-2-phenylethoxy]boronic acid

[(1R)-1-[[2-[benzoyl(ethyl)amino]acetyl]amino]-2-phenylethoxy]boronic acid (PubChem CID 142771954) has the molecular formula C19H23BN2O5 and a molecular weight of 370.21 g/mol. Its IUPAC name is [(1R)-1-[[2-[benzoyl(ethyl)amino]acetyl]amino]-2-phenylethoxy]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-[benzoyl(ethyl)amino]acetyl]amino]-2-phenylethoxy]boronic acid
PubChem CID142771954
Molecular FormulaC19H23BN2O5
Molecular Weight370.21 g/mol
Exact Mass370.17
IUPAC Name[(1R)-1-[[2-[benzoyl(ethyl)amino]acetyl]amino]-2-phenylethoxy]boronic acid
SMILESCCN(CC(=O)N[C@@H](Cc1ccccc1)OB(O)O)C(=O)c1ccccc1
InChIInChI=1S/C19H23BN2O5/c1-2-22(19(24)16-11-7-4-8-12-16)14-17(23)21-18(27-20(25)26)13-15-9-5-3-6-10-15/h3-12,18,25-26H,2,13-14H2,1H3,(H,21,23)/t18-/m1/s1
InChIKeyPTEVRBMBMVAOHD-GOSISDBHSA-N
XLogP0.82
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[benzoyl(ethyl)amino]acetate
CID 57002755
(2S)-2-[[2-[benzoyl(benzyl)amino]acetyl]amino]propanoic acid
CID 157056155
N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethylbenzamide
CID 18077820
2-amino-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-phenylpropanamide
CID 60937764
CID 174412487
CID 174412487
N-ethyl-4-methoxy-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 47105894
N-benzyl-N-ethyl-3-(propanoylamino)benzamide
CID 17309573
4-bromo-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 8892305
3-[benzyl(ethyl)carbamoyl]benzoic acid
CID 43452784
3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
CID 56590718
N-benzyl-N-ethyl-4-(propanoylamino)benzamide
CID 17257316
N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
CID 51172762

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[2-[benzoyl(ethyl)amino]acetyl]amino]-2-phenylethoxy]boronic acid?
The IUPAC name of [(1R)-1-[[2-[benzoyl(ethyl)amino]acetyl]amino]-2-phenylethoxy]boronic acid (CID 142771954) is [(1R)-1-[[2-[benzoyl(ethyl)amino]acetyl]amino]-2-phenylethoxy]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-[benzoyl(ethyl)amino]acetyl]amino]-2-phenylethoxy]boronic acid?
The canonical SMILES for [(1R)-1-[[2-[benzoyl(ethyl)amino]acetyl]amino]-2-phenylethoxy]boronic acid is CCN(CC(=O)N[C@@H](Cc1ccccc1)OB(O)O)C(=O)c1ccccc1.
What is the InChIKey of [(1R)-1-[[2-[benzoyl(ethyl)amino]acetyl]amino]-2-phenylethoxy]boronic acid?
The InChIKey is PTEVRBMBMVAOHD-GOSISDBHSA-N. The full InChI is InChI=1S/C19H23BN2O5/c1-2-22(19(24)16-11-7-4-8-12-16)14-17(23)21-18(27-20(25)26)13-15-9-5-3-6-10-15/h3-12,18,25-26H,2,13-14H2,1H3,(H,21,23)/t18-/m1/s1.
What are the key properties of [(1R)-1-[[2-[benzoyl(ethyl)amino]acetyl]amino]-2-phenylethoxy]boronic acid?
[(1R)-1-[[2-[benzoyl(ethyl)amino]acetyl]amino]-2-phenylethoxy]boronic acid has a molecular weight of 370.21 g/mol, XLogP of 0.82, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[2-[benzoyl(ethyl)amino]acetyl]amino]-2-phenylethoxy]boronic acid is sourced from PubChem (CID 142771954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).