(2R)-2-[(4-boronophenyl)methylideneamino]-3-(carboxymethylsulfanyl)propanoic acid

C12H14BNO6S — CID 164671676

IUPAC(2R)-2-[(4-boronophenyl)methylideneamino]-3-(carboxymethylsulfanyl)propanoic acid
SMILESO=C(O)CSC[C@H](/N=C/c1ccc(B(O)O)cc1)C(=O)O
InChIInChI=1S/C12H14BNO6S/c15-11(16)7-21-6-10(12(17)18)14-5-8-1-3-9(4-2-8)13(19)20/h1-5,10,19-20H,6-7H2,(H,15,16)(H,17,18)/b14-5+/t10-/m0/s1
InChIKeyVDMGLGLQKYJWSP-ZFGNZVLRSA-N
MW311.12 g/mol
LogP-0.94
Rot. Bonds8

About (2R)-2-[(4-boronophenyl)methylideneamino]-3-(carboxymethylsulfanyl)propanoic acid

(2R)-2-[(4-boronophenyl)methylideneamino]-3-(carboxymethylsulfanyl)propanoic acid (PubChem CID 164671676) has the molecular formula C12H14BNO6S and a molecular weight of 311.12 g/mol. Its IUPAC name is (2R)-2-[(4-boronophenyl)methylideneamino]-3-(carboxymethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-boronophenyl)methylideneamino]-3-(carboxymethylsulfanyl)propanoic acid
PubChem CID164671676
Molecular FormulaC12H14BNO6S
Molecular Weight311.12 g/mol
Exact Mass311.06
IUPAC Name(2R)-2-[(4-boronophenyl)methylideneamino]-3-(carboxymethylsulfanyl)propanoic acid
SMILESO=C(O)CSC[C@H](/N=C/c1ccc(B(O)O)cc1)C(=O)O
InChIInChI=1S/C12H14BNO6S/c15-11(16)7-21-6-10(12(17)18)14-5-8-1-3-9(4-2-8)13(19)20/h1-5,10,19-20H,6-7H2,(H,15,16)(H,17,18)/b14-5+/t10-/m0/s1
InChIKeyVDMGLGLQKYJWSP-ZFGNZVLRSA-N
XLogP-0.94
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.12
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 7410566
2-Phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 88327
(4S)-2-Phenyl-4,5-dihydro-thiazole-4-carboxylic acid
CID 7410568
2-Phenylmethyl-4,5-dihydrothiazole-4-carboxylic acid
CID 25246418
Methyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 12318800
2-[(4-Fluorophenyl)methylideneamino]-3-sulfanylpropanoic acid
CID 90865776
(E)-2-(Benzylideneamino)propanoic acid
CID 276778
2-(4-Fluorophenyl)-4,5-dihydrothiazole-4-carboxylic Acid
CID 69463030
2-(3-Fluorophenyl)-4,5-dihydrothiazole-4-carboxylic Acid
CID 69465341
(R)-2-[4-(Trifluoromethyl)phenyl]-4,5-dihydrothiazole-4-carboxylic Acid
CID 74436865
2-(2,6-Difluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 155775168
2-[3-(Trifluoromethyl)phenyl]-4,5-dihydrothiazole-4-carboxylic Acid
CID 171374331

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-boronophenyl)methylideneamino]-3-(carboxymethylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-[(4-boronophenyl)methylideneamino]-3-(carboxymethylsulfanyl)propanoic acid (CID 164671676) is (2R)-2-[(4-boronophenyl)methylideneamino]-3-(carboxymethylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-[(4-boronophenyl)methylideneamino]-3-(carboxymethylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-[(4-boronophenyl)methylideneamino]-3-(carboxymethylsulfanyl)propanoic acid is O=C(O)CSC[C@H](/N=C/c1ccc(B(O)O)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-boronophenyl)methylideneamino]-3-(carboxymethylsulfanyl)propanoic acid?
The InChIKey is VDMGLGLQKYJWSP-ZFGNZVLRSA-N. The full InChI is InChI=1S/C12H14BNO6S/c15-11(16)7-21-6-10(12(17)18)14-5-8-1-3-9(4-2-8)13(19)20/h1-5,10,19-20H,6-7H2,(H,15,16)(H,17,18)/b14-5+/t10-/m0/s1.
What are the key properties of (2R)-2-[(4-boronophenyl)methylideneamino]-3-(carboxymethylsulfanyl)propanoic acid?
(2R)-2-[(4-boronophenyl)methylideneamino]-3-(carboxymethylsulfanyl)propanoic acid has a molecular weight of 311.12 g/mol, XLogP of -0.94, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-boronophenyl)methylideneamino]-3-(carboxymethylsulfanyl)propanoic acid is sourced from PubChem (CID 164671676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).