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

C11H16BNO5 — CID 166544630

IUPAC(2S)-2-amino-3-(4-borono-3-methoxyphenyl)-2-methylpropanoic acid
SMILESCOc1cc(C[C@](C)(N)C(=O)O)ccc1B(O)O
InChIInChI=1S/C11H16BNO5/c1-11(13,10(14)15)6-7-3-4-8(12(16)17)9(5-7)18-2/h3-5,16-17H,6,13H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyHMJDWLLPOSINBE-NSHDSACASA-N
MW253.06 g/mol
LogP-1.28
Rot. Bonds5

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

(2S)-2-amino-3-(4-borono-3-methoxyphenyl)-2-methylpropanoic acid (PubChem CID 166544630) has the molecular formula C11H16BNO5 and a molecular weight of 253.06 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-borono-3-methoxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-borono-3-methoxyphenyl)-2-methylpropanoic acid
PubChem CID166544630
Molecular FormulaC11H16BNO5
Molecular Weight253.06 g/mol
Exact Mass253.11
IUPAC Name(2S)-2-amino-3-(4-borono-3-methoxyphenyl)-2-methylpropanoic acid
SMILESCOc1cc(C[C@](C)(N)C(=O)O)ccc1B(O)O
InChIInChI=1S/C11H16BNO5/c1-11(13,10(14)15)6-7-3-4-8(12(16)17)9(5-7)18-2/h3-5,16-17H,6,13H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyHMJDWLLPOSINBE-NSHDSACASA-N
XLogP-1.28
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.06
LogP ≤ 5-1.28
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

2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
(2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid
CID 170692621
(2S)-2-amino-3-(3-borono-4-phenylmethoxyphenyl)-2-methylpropanoic acid
CID 171439716
(2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;1-phenylethanamine
CID 70584802
(2S)-2-amino-3-(6-methoxynaphthalen-2-yl)-2-methylpropanoic acid
CID 165351752
(2R)-2-amino-3-(3,4-diaminophenyl)-2-methylpropanoic acid
CID 70564391
(2S)-2-amino-3-(4-amino-3-hydroxyphenyl)-2-methylpropanoic acid
CID 57311138
2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid
CID 131886176
5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride
CID 70604204
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
[5-(2-amino-2-carboxypropyl)-2-hydroxyphenyl](211At)astatine-211
CID 155761208
2-amino-3-(3-(18F)fluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 176816292

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-borono-3-methoxyphenyl)-2-methylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-(4-borono-3-methoxyphenyl)-2-methylpropanoic acid (CID 166544630) is (2S)-2-amino-3-(4-borono-3-methoxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-borono-3-methoxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4-borono-3-methoxyphenyl)-2-methylpropanoic acid is COc1cc(C[C@](C)(N)C(=O)O)ccc1B(O)O.
What is the InChIKey of (2S)-2-amino-3-(4-borono-3-methoxyphenyl)-2-methylpropanoic acid?
The InChIKey is HMJDWLLPOSINBE-NSHDSACASA-N. The full InChI is InChI=1S/C11H16BNO5/c1-11(13,10(14)15)6-7-3-4-8(12(16)17)9(5-7)18-2/h3-5,16-17H,6,13H2,1-2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-borono-3-methoxyphenyl)-2-methylpropanoic acid?
(2S)-2-amino-3-(4-borono-3-methoxyphenyl)-2-methylpropanoic acid has a molecular weight of 253.06 g/mol, XLogP of -1.28, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-borono-3-methoxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 166544630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).