[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl] carbamate

C21H33BN2O6 — CID 174052042

IUPAC[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl] carbamate
SMILESCOC[C@@H](OC(N)=O)C(=O)N[C@@H](CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H33BN2O6/c1-20(2)21(3,4)30-22(29-20)17(13-9-12-15-10-7-6-8-11-15)24-18(25)16(14-27-5)28-19(23)26/h6-8,10-11,16-17H,9,12-14H2,1-5H3,(H2,23,26)(H,24,25)/t16-,17+/m1/s1
InChIKeyLJZGINJQQLKAAC-SJORKVTESA-N
MW420.32 g/mol
LogP2.24
Rot. Bonds10

About [(2R)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl] carbamate

[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl] carbamate (PubChem CID 174052042) has the molecular formula C21H33BN2O6 and a molecular weight of 420.32 g/mol. Its IUPAC name is [(2R)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl] carbamate.

Molecular Properties

Compound Name[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl] carbamate
PubChem CID174052042
Molecular FormulaC21H33BN2O6
Molecular Weight420.32 g/mol
Exact Mass420.24
IUPAC Name[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl] carbamate
SMILESCOC[C@@H](OC(N)=O)C(=O)N[C@@H](CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H33BN2O6/c1-20(2)21(3,4)30-22(29-20)17(13-9-12-15-10-7-6-8-11-15)24-18(25)16(14-27-5)28-19(23)26/h6-8,10-11,16-17H,9,12-14H2,1-5H3,(H2,23,26)(H,24,25)/t16-,17+/m1/s1
InChIKeyLJZGINJQQLKAAC-SJORKVTESA-N
XLogP2.24
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.32
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-3-methoxy-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide
CID 174060660
(2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride
CID 168920260
2,5-dichloro-N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide
CID 174052256
N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyridine-2-carboxamide
CID 174060567
(2R)-2-amino-N-[(1R)-4-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide
CID 168920134
3-chloro-N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide
CID 174051067
[1-oxo-3-phenylmethoxy-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]carbamic acid
CID 174052185
(2R)-2-amino-N-[(1R)-4-(3-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide
CID 168920131
N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide
CID 174059720
2-(methylamino)-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pentanamide
CID 174059811
3-[(2R)-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-(trideuteriomethoxy)propan-2-yl]pyrazine-2-carboxamide
CID 177297142
(2R)-2-amino-4-methylsulfonyl-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride
CID 174051976

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl] carbamate?
The IUPAC name of [(2R)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl] carbamate (CID 174052042) is [(2R)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl] carbamate.
What is the SMILES notation for [(2R)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl] carbamate?
The canonical SMILES for [(2R)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl] carbamate is COC[C@@H](OC(N)=O)C(=O)N[C@@H](CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [(2R)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl] carbamate?
The InChIKey is LJZGINJQQLKAAC-SJORKVTESA-N. The full InChI is InChI=1S/C21H33BN2O6/c1-20(2)21(3,4)30-22(29-20)17(13-9-12-15-10-7-6-8-11-15)24-18(25)16(14-27-5)28-19(23)26/h6-8,10-11,16-17H,9,12-14H2,1-5H3,(H2,23,26)(H,24,25)/t16-,17+/m1/s1.
What are the key properties of [(2R)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl] carbamate?
[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl] carbamate has a molecular weight of 420.32 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl] carbamate is sourced from PubChem (CID 174052042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).