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

C26H43BN2O6 — CID 175904052

IUPACtert-butyl N-[(2R,3S)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamate
SMILESCO[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C26H43BN2O6/c1-18(32-9)21(29-23(31)33-24(2,3)4)22(30)28-20(17-13-16-19-14-11-10-12-15-19)27-34-25(5,6)26(7,8)35-27/h10-12,14-15,18,20-21H,13,16-17H2,1-9H3,(H,28,30)(H,29,31)/t18-,20-,21+/m0/s1
InChIKeyMPQRMEGHIDMJCU-SESVDKBCSA-N
MW490.45 g/mol
LogP4.05
Rot. Bonds10

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

tert-butyl N-[(2R,3S)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamate (PubChem CID 175904052) has the molecular formula C26H43BN2O6 and a molecular weight of 490.45 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamate
PubChem CID175904052
Molecular FormulaC26H43BN2O6
Molecular Weight490.45 g/mol
Exact Mass490.32
IUPAC Nametert-butyl N-[(2R,3S)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamate
SMILESCO[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C26H43BN2O6/c1-18(32-9)21(29-23(31)33-24(2,3)4)22(30)28-20(17-13-16-19-14-11-10-12-15-19)27-34-25(5,6)26(7,8)35-27/h10-12,14-15,18,20-21H,13,16-17H2,1-9H3,(H,28,30)(H,29,31)/t18-,20-,21+/m0/s1
InChIKeyMPQRMEGHIDMJCU-SESVDKBCSA-N
XLogP4.05
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R,3S)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamate (CID 175904052) is tert-butyl N-[(2R,3S)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamate is CO[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[(2R,3S)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamate?
The InChIKey is MPQRMEGHIDMJCU-SESVDKBCSA-N. The full InChI is InChI=1S/C26H43BN2O6/c1-18(32-9)21(29-23(31)33-24(2,3)4)22(30)28-20(17-13-16-19-14-11-10-12-15-19)27-34-25(5,6)26(7,8)35-27/h10-12,14-15,18,20-21H,13,16-17H2,1-9H3,(H,28,30)(H,29,31)/t18-,20-,21+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamate?
tert-butyl N-[(2R,3S)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamate has a molecular weight of 490.45 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 175904052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).