(2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride

C26H38BClN2O4 — CID 168920260

IUPAC(2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride
SMILESCC1(C)OB([C@H](CCCc2ccccc2)NC(=O)[C@H](N)COCc2ccccc2)OC1(C)C.Cl
InChIInChI=1S/C26H37BN2O4.ClH/c1-25(2)26(3,4)33-27(32-25)23(17-11-16-20-12-7-5-8-13-20)29-24(30)22(28)19-31-18-21-14-9-6-10-15-21;/h5-10,12-15,22-23H,11,16-19,28H2,1-4H3,(H,29,30);1H/t22-,23+;/m1./s1
InChIKeyRPENZMKVWAHWRC-RFPXDPOKSA-N
MW488.87 g/mol
LogP4.09
Rot. Bonds11

About (2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride

(2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride (PubChem CID 168920260) has the molecular formula C26H38BClN2O4 and a molecular weight of 488.87 g/mol. Its IUPAC name is (2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride
PubChem CID168920260
Molecular FormulaC26H38BClN2O4
Molecular Weight488.87 g/mol
Exact Mass488.26
IUPAC Name(2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride
SMILESCC1(C)OB([C@H](CCCc2ccccc2)NC(=O)[C@H](N)COCc2ccccc2)OC1(C)C.Cl
InChIInChI=1S/C26H37BN2O4.ClH/c1-25(2)26(3,4)33-27(32-25)23(17-11-16-20-12-7-5-8-13-20)29-24(30)22(28)19-31-18-21-14-9-6-10-15-21;/h5-10,12-15,22-23H,11,16-19,28H2,1-4H3,(H,29,30);1H/t22-,23+;/m1./s1
InChIKeyRPENZMKVWAHWRC-RFPXDPOKSA-N
XLogP4.09
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.87
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride with MolForge

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Related Compounds

[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-4-methylsulfonyl-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride
CID 174051976
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-N-[(1R)-4-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide
CID 168920134
(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
(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
2-amino-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-4-pyrrolidin-1-ylbutanamide
CID 174052083
[(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
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)-2-amino-3-methoxy-N-[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]propanamide;hydrochloride
CID 168920099
2-(methylamino)-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pentanamide
CID 174059811
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride?
The IUPAC name of (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) is (2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride.
What is the SMILES notation for (2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride?
The canonical SMILES for (2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride is CC1(C)OB([C@H](CCCc2ccccc2)NC(=O)[C@H](N)COCc2ccccc2)OC1(C)C.Cl.
What is the InChIKey of (2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride?
The InChIKey is RPENZMKVWAHWRC-RFPXDPOKSA-N. The full InChI is InChI=1S/C26H37BN2O4.ClH/c1-25(2)26(3,4)33-27(32-25)23(17-11-16-20-12-7-5-8-13-20)29-24(30)22(28)19-31-18-21-14-9-6-10-15-21;/h5-10,12-15,22-23H,11,16-19,28H2,1-4H3,(H,29,30);1H/t22-,23+;/m1./s1.
What are the key properties of (2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride?
(2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride has a molecular weight of 488.87 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride is sourced from PubChem (CID 168920260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).