(2S)-2-amino-3-(3-amino-4-oxoboranylphenyl)-2-methylpropanoic acid

C10H13BN2O3 — CID 175991443

IUPAC(2S)-2-amino-3-(3-amino-4-oxoboranylphenyl)-2-methylpropanoic acid
SMILESC[C@](N)(Cc1ccc(B=O)c(N)c1)C(=O)O
InChIInChI=1S/C10H13BN2O3/c1-10(13,9(14)15)5-6-2-3-7(11-16)8(12)4-6/h2-4H,5,12-13H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyYVILHNPUHQHUEB-JTQLQIEISA-N
MW220.04 g/mol
LogP-0.71
Rot. Bonds4

About (2S)-2-amino-3-(3-amino-4-oxoboranylphenyl)-2-methylpropanoic acid

(2S)-2-amino-3-(3-amino-4-oxoboranylphenyl)-2-methylpropanoic acid (PubChem CID 175991443) has the molecular formula C10H13BN2O3 and a molecular weight of 220.04 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-amino-4-oxoboranylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-amino-4-oxoboranylphenyl)-2-methylpropanoic acid
PubChem CID175991443
Molecular FormulaC10H13BN2O3
Molecular Weight220.04 g/mol
Exact Mass220.10
IUPAC Name(2S)-2-amino-3-(3-amino-4-oxoboranylphenyl)-2-methylpropanoic acid
SMILESC[C@](N)(Cc1ccc(B=O)c(N)c1)C(=O)O
InChIInChI=1S/C10H13BN2O3/c1-10(13,9(14)15)5-6-2-3-7(11-16)8(12)4-6/h2-4H,5,12-13H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyYVILHNPUHQHUEB-JTQLQIEISA-N
XLogP-0.71
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.04
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-2-methyl-3-(4-sulfanylphenyl)propanoic acid
CID 123948298
2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid
CID 131886176
(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
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
(2S)-2-amino-2-methyl-3-(2-oxobenzimidazol-5-yl)propanoic acid
CID 22799512
(2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid
CID 170692621
2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate
CID 2729001
5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride
CID 70604204

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-amino-4-oxoboranylphenyl)-2-methylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-amino-4-oxoboranylphenyl)-2-methylpropanoic acid (CID 175991443) is (2S)-2-amino-3-(3-amino-4-oxoboranylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-amino-4-oxoboranylphenyl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-amino-4-oxoboranylphenyl)-2-methylpropanoic acid is C[C@](N)(Cc1ccc(B=O)c(N)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3-amino-4-oxoboranylphenyl)-2-methylpropanoic acid?
The InChIKey is YVILHNPUHQHUEB-JTQLQIEISA-N. The full InChI is InChI=1S/C10H13BN2O3/c1-10(13,9(14)15)5-6-2-3-7(11-16)8(12)4-6/h2-4H,5,12-13H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-amino-4-oxoboranylphenyl)-2-methylpropanoic acid?
(2S)-2-amino-3-(3-amino-4-oxoboranylphenyl)-2-methylpropanoic acid has a molecular weight of 220.04 g/mol, XLogP of -0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-amino-4-oxoboranylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 175991443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).