[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

C27H37BN2O6 — CID 174052185

IUPAC[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
SMILESCC1(C)OB([C@H](CCCc2ccccc2)NC(=O)C(COCc2ccccc2)NC(=O)O)OC1(C)C
InChIInChI=1S/C27H37BN2O6/c1-26(2)27(3,4)36-28(35-26)23(17-11-16-20-12-7-5-8-13-20)30-24(31)22(29-25(32)33)19-34-18-21-14-9-6-10-15-21/h5-10,12-15,22-23,29H,11,16-19H2,1-4H3,(H,30,31)(H,32,33)/t22?,23-/m0/s1
InChIKeyVDPRBPUUPZDEEC-WCSIJFPASA-N
MW496.41 g/mol
LogP3.98
Rot. Bonds12

About [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

[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 (PubChem CID 174052185) has the molecular formula C27H37BN2O6 and a molecular weight of 496.41 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID174052185
Molecular FormulaC27H37BN2O6
Molecular Weight496.41 g/mol
Exact Mass496.27
IUPAC Name[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
SMILESCC1(C)OB([C@H](CCCc2ccccc2)NC(=O)C(COCc2ccccc2)NC(=O)O)OC1(C)C
InChIInChI=1S/C27H37BN2O6/c1-26(2)27(3,4)36-28(35-26)23(17-11-16-20-12-7-5-8-13-20)30-24(31)22(29-25(32)33)19-34-18-21-14-9-6-10-15-21/h5-10,12-15,22-23,29H,11,16-19H2,1-4H3,(H,30,31)(H,32,33)/t22?,23-/m0/s1
InChIKeyVDPRBPUUPZDEEC-WCSIJFPASA-N
XLogP3.98
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-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]carbamate
CID 175904136
(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-(methylamino)-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pentanamide
CID 174059811
[4-morpholin-4-yl-1,4-dioxo-1-[[(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamic acid
CID 174050918
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
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
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-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide
CID 174059720
[(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
[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]carbamic acid
CID 174049843
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-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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(C)OB([C@H](CCCc2ccccc2)NC(=O)C(COCc2ccccc2)NC(=O)O)OC1(C)C.
What is the InChIKey of [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?
The InChIKey is VDPRBPUUPZDEEC-WCSIJFPASA-N. The full InChI is InChI=1S/C27H37BN2O6/c1-26(2)27(3,4)36-28(35-26)23(17-11-16-20-12-7-5-8-13-20)30-24(31)22(29-25(32)33)19-34-18-21-14-9-6-10-15-21/h5-10,12-15,22-23,29H,11,16-19H2,1-4H3,(H,30,31)(H,32,33)/t22?,23-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 496.41 g/mol, XLogP of 3.98, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 174052185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).