N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide

C19H29BN2O4 — CID 164574478

IUPACN-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide
SMILESCC1(C)OB([C@H](CC(N)=O)NC(=O)CCCc2ccccc2)OC1(C)C
InChIInChI=1S/C19H29BN2O4/c1-18(2)19(3,4)26-20(25-18)15(13-16(21)23)22-17(24)12-8-11-14-9-6-5-7-10-14/h5-7,9-10,15H,8,11-13H2,1-4H3,(H2,21,23)(H,22,24)/t15-/m0/s1
InChIKeyUMBQNSDYOVTRHO-HNNXBMFYSA-N
MW360.26 g/mol
LogP2.00
Rot. Bonds8

About N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide

N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide (PubChem CID 164574478) has the molecular formula C19H29BN2O4 and a molecular weight of 360.26 g/mol. Its IUPAC name is N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide
PubChem CID164574478
Molecular FormulaC19H29BN2O4
Molecular Weight360.26 g/mol
Exact Mass360.22
IUPAC NameN-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide
SMILESCC1(C)OB([C@H](CC(N)=O)NC(=O)CCCc2ccccc2)OC1(C)C
InChIInChI=1S/C19H29BN2O4/c1-18(2)19(3,4)26-20(25-18)15(13-16(21)23)22-17(24)12-8-11-14-9-6-5-7-10-14/h5-7,9-10,15H,8,11-13H2,1-4H3,(H2,21,23)(H,22,24)/t15-/m0/s1
InChIKeyUMBQNSDYOVTRHO-HNNXBMFYSA-N
XLogP2.00
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]butanamide
CID 164574492
[(1S)-3-amino-1-(butanoylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-1-(naphthalene-2-carbonylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-3-oxo-1-[(4-phenylbenzoyl)amino]propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(4-phenylbutanoylamino)propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(propanoylamino)propyl]boronic acid;N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide
CID 167670596
(3R)-2-methylidene-6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide
CID 177297164
2-amino-4-morpholin-4-yl-4-oxo-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide
CID 174050996
[(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
(2S)-2-amino-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride
CID 168919976
(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
2-(methylamino)-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pentanamide
CID 174059811
(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
(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine
CID 168919733
6-[[2-[(1R)-3-amino-1-benzamido-3-oxopropyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]naphthalene-2-carboxamide
CID 164574468
N-methyl-4-[4-(4-phenylbutyl)phenyl]butanamide
CID 58974296

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide?
The IUPAC name of N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide (CID 164574478) is N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide.
What is the SMILES notation for N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide?
The canonical SMILES for N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide is CC1(C)OB([C@H](CC(N)=O)NC(=O)CCCc2ccccc2)OC1(C)C.
What is the InChIKey of N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide?
The InChIKey is UMBQNSDYOVTRHO-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29BN2O4/c1-18(2)19(3,4)26-20(25-18)15(13-16(21)23)22-17(24)12-8-11-14-9-6-5-7-10-14/h5-7,9-10,15H,8,11-13H2,1-4H3,(H2,21,23)(H,22,24)/t15-/m0/s1.
What are the key properties of N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide?
N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide has a molecular weight of 360.26 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide is sourced from PubChem (CID 164574478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).