(2S)-2-amino-3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)propanoic acid

C11H14BNO4 — CID 177060122

IUPAC(2S)-2-amino-3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)propanoic acid
SMILESN[C@@H](Cc1ccc2c(c1)CCOB2O)C(=O)O
InChIInChI=1S/C11H14BNO4/c13-10(11(14)15)6-7-1-2-9-8(5-7)3-4-17-12(9)16/h1-2,5,10,16H,3-4,6,13H2,(H,14,15)/t10-/m0/s1
InChIKeyGKLNZRBGVWBZHA-JTQLQIEISA-N
MW235.05 g/mol
LogP-1.10
Rot. Bonds3

About (2S)-2-amino-3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)propanoic acid

(2S)-2-amino-3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)propanoic acid (PubChem CID 177060122) has the molecular formula C11H14BNO4 and a molecular weight of 235.05 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)propanoic acid
PubChem CID177060122
Molecular FormulaC11H14BNO4
Molecular Weight235.05 g/mol
Exact Mass235.10
IUPAC Name(2S)-2-amino-3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)propanoic acid
SMILESN[C@@H](Cc1ccc2c(c1)CCOB2O)C(=O)O
InChIInChI=1S/C11H14BNO4/c13-10(11(14)15)6-7-1-2-9-8(5-7)3-4-17-12(9)16/h1-2,5,10,16H,3-4,6,13H2,(H,14,15)/t10-/m0/s1
InChIKeyGKLNZRBGVWBZHA-JTQLQIEISA-N
XLogP-1.10
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.05
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626
2-amino-3-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 163969810
(2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid
CID 172529875
2-amino-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid
CID 117376321
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone
CID 158448054
(2S)-2-amino-3-(3-amino-4-methylphenyl)propanoic acid
CID 55297813
2-amino-3-(7-fluoro-1-hydroxy-3,4-dihydro-2,5,1-benzodioxaborepin-8-yl)propanoic acid
CID 177167869
2-amino-3-(1-propan-2-yl-2,3-dihydroindol-5-yl)propanoic acid
CID 170880224
2-amino-3-(4H-1,3-benzodioxin-7-yl)propanoic acid
CID 82392055
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)propanoic acid (CID 177060122) is (2S)-2-amino-3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)propanoic acid is N[C@@H](Cc1ccc2c(c1)CCOB2O)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)propanoic acid?
The InChIKey is GKLNZRBGVWBZHA-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14BNO4/c13-10(11(14)15)6-7-1-2-9-8(5-7)3-4-17-12(9)16/h1-2,5,10,16H,3-4,6,13H2,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)propanoic acid?
(2S)-2-amino-3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)propanoic acid has a molecular weight of 235.05 g/mol, XLogP of -1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)propanoic acid is sourced from PubChem (CID 177060122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).