(2S)-2-amino-3-(3-borono-4-phenylmethoxyphenyl)-2-methylpropanoic acid

C17H20BNO5 — CID 171439716

IUPAC(2S)-2-amino-3-(3-borono-4-phenylmethoxyphenyl)-2-methylpropanoic acid
SMILESC[C@](N)(Cc1ccc(OCc2ccccc2)c(B(O)O)c1)C(=O)O
InChIInChI=1S/C17H20BNO5/c1-17(19,16(20)21)10-13-7-8-15(14(9-13)18(22)23)24-11-12-5-3-2-4-6-12/h2-9,22-23H,10-11,19H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyXAIDMHZAWDHVMB-KRWDZBQOSA-N
MW329.16 g/mol
LogP0.29
Rot. Bonds7

About (2S)-2-amino-3-(3-borono-4-phenylmethoxyphenyl)-2-methylpropanoic acid

(2S)-2-amino-3-(3-borono-4-phenylmethoxyphenyl)-2-methylpropanoic acid (PubChem CID 171439716) has the molecular formula C17H20BNO5 and a molecular weight of 329.16 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-borono-4-phenylmethoxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-borono-4-phenylmethoxyphenyl)-2-methylpropanoic acid
PubChem CID171439716
Molecular FormulaC17H20BNO5
Molecular Weight329.16 g/mol
Exact Mass329.14
IUPAC Name(2S)-2-amino-3-(3-borono-4-phenylmethoxyphenyl)-2-methylpropanoic acid
SMILESC[C@](N)(Cc1ccc(OCc2ccccc2)c(B(O)O)c1)C(=O)O
InChIInChI=1S/C17H20BNO5/c1-17(19,16(20)21)10-13-7-8-15(14(9-13)18(22)23)24-11-12-5-3-2-4-6-12/h2-9,22-23H,10-11,19H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyXAIDMHZAWDHVMB-KRWDZBQOSA-N
XLogP0.29
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.16
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 14019806
(2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid
CID 170692621
(2S)-2-amino-3-(4-borono-3-methoxyphenyl)-2-methylpropanoic acid
CID 166544630
(2S)-3-(3-borono-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57380139
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
(2-phenylmethoxy-5-propan-2-ylphenyl)boronic acid
CID 163353622
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
(2R)-2-amino-3-(3,4-diaminophenyl)-2-methylpropanoic acid
CID 70564391
(2S)-2-amino-3-[3-(fluoromethoxy)phenyl]-2-methylpropanoic acid
CID 118427119
[5-[(carbamoylhydrazinylidene)methyl]-2-phenylmethoxyphenyl]boronic acid
CID 168534084
benzyl (2R)-2-amino-2-methyl-3-naphthalen-2-ylpropanoate
CID 164676045

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-borono-4-phenylmethoxyphenyl)-2-methylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-borono-4-phenylmethoxyphenyl)-2-methylpropanoic acid (CID 171439716) is (2S)-2-amino-3-(3-borono-4-phenylmethoxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-borono-4-phenylmethoxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-borono-4-phenylmethoxyphenyl)-2-methylpropanoic acid is C[C@](N)(Cc1ccc(OCc2ccccc2)c(B(O)O)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3-borono-4-phenylmethoxyphenyl)-2-methylpropanoic acid?
The InChIKey is XAIDMHZAWDHVMB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20BNO5/c1-17(19,16(20)21)10-13-7-8-15(14(9-13)18(22)23)24-11-12-5-3-2-4-6-12/h2-9,22-23H,10-11,19H2,1H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-borono-4-phenylmethoxyphenyl)-2-methylpropanoic acid?
(2S)-2-amino-3-(3-borono-4-phenylmethoxyphenyl)-2-methylpropanoic acid has a molecular weight of 329.16 g/mol, XLogP of 0.29, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-borono-4-phenylmethoxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 171439716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).