3-[(S)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]benzoic acid

C14H14BNO5S — CID 102172764

IUPAC3-[(S)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]benzoic acid
SMILESO=C(Cc1cccs1)N[C@@H](B(O)O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m1/s1
InChIKeyHQLQTGGLHBYZSA-CYBMUJFWSA-N
MW319.15 g/mol
LogP0.86
Rot. Bonds6

About 3-[(S)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]benzoic acid

3-[(S)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]benzoic acid (PubChem CID 102172764) has the molecular formula C14H14BNO5S and a molecular weight of 319.15 g/mol. Its IUPAC name is 3-[(S)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[(S)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]benzoic acid
PubChem CID102172764
Molecular FormulaC14H14BNO5S
Molecular Weight319.15 g/mol
Exact Mass319.07
IUPAC Name3-[(S)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]benzoic acid
SMILESO=C(Cc1cccs1)N[C@@H](B(O)O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m1/s1
InChIKeyHQLQTGGLHBYZSA-CYBMUJFWSA-N
XLogP0.86
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 50.86
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

3-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]-4-methylbenzoic acid
CID 68734226
N-benzhydryl-2-thiophen-2-ylacetamide
CID 785978
3-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid
CID 1026629
N-(2-chloro-1-phenylethyl)-2-thiophen-2-ylacetamide
CID 113272323
(3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid
CID 100633806
(2R)-4-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]butanoic acid
CID 107822672
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-thiophen-2-ylacetamide
CID 61121759
methyl 2-phenyl-2-[(2-thiophen-2-ylacetyl)amino]acetate
CID 62109356
N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-2-thiophen-2-ylacetamide
CID 51082883
N-[(R)-(3,4-dimethylphenyl)-phenylmethyl]-2-thiophen-2-ylacetamide
CID 32576120
N-(1-aminoethyl)-2-thiophen-2-ylacetamide
CID 173143442
N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 71972333

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[(S)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]benzoic acid (CID 102172764) is 3-[(S)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[(S)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[(S)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]benzoic acid is O=C(Cc1cccs1)N[C@@H](B(O)O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(S)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]benzoic acid?
The InChIKey is HQLQTGGLHBYZSA-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m1/s1.
What are the key properties of 3-[(S)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]benzoic acid?
3-[(S)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]benzoic acid has a molecular weight of 319.15 g/mol, XLogP of 0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]benzoic acid is sourced from PubChem (CID 102172764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).