2-amino-3-(4-boronothiophen-2-yl)propanoic acid

C7H10BNO4S — CID 174030751

IUPAC2-amino-3-(4-boronothiophen-2-yl)propanoic acid
SMILESNC(Cc1cc(B(O)O)cs1)C(=O)O
InChIInChI=1S/C7H10BNO4S/c9-6(7(10)11)2-5-1-4(3-14-5)8(12)13/h1,3,6,12-13H,2,9H2,(H,10,11)
InChIKeyXWSRMRKGJPRHGG-UHFFFAOYSA-N
MW215.04 g/mol
LogP-1.62
Rot. Bonds4

About 2-amino-3-(4-boronothiophen-2-yl)propanoic acid

2-amino-3-(4-boronothiophen-2-yl)propanoic acid (PubChem CID 174030751) has the molecular formula C7H10BNO4S and a molecular weight of 215.04 g/mol. Its IUPAC name is 2-amino-3-(4-boronothiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-boronothiophen-2-yl)propanoic acid
PubChem CID174030751
Molecular FormulaC7H10BNO4S
Molecular Weight215.04 g/mol
Exact Mass215.04
IUPAC Name2-amino-3-(4-boronothiophen-2-yl)propanoic acid
SMILESNC(Cc1cc(B(O)O)cs1)C(=O)O
InChIInChI=1S/C7H10BNO4S/c9-6(7(10)11)2-5-1-4(3-14-5)8(12)13/h1,3,6,12-13H,2,9H2,(H,10,11)
InChIKeyXWSRMRKGJPRHGG-UHFFFAOYSA-N
XLogP-1.62
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.04
LogP ≤ 5-1.62
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-(4-thiophen-3-ylthiophen-2-yl)propanoic acid
CID 170879609
(2R)-2-amino-3-(5-borono-2-chlorophenyl)propanoic acid
CID 167431302
2-amino-3-(4-borono-2-fluorophenyl)propanoic acid
CID 10092781
2-amino-3-(5-bromothiophen-3-yl)propanoic acid
CID 82665215
(2S)-2-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoic acid
CID 102841274
(2R)-2-amino-3-(2-boronophenyl)propanoic acid
CID 131503499
CID 158081872
CID 158081872
(2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid
CID 167431310
2-amino-4-[2-(4-bromothiophen-2-yl)ethylamino]-4-oxobutanoic acid
CID 115181152
(2R)-2-amino-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
CID 15458721
(2S)-2-amino-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
CID 15458720
(5-acetylthiophen-3-yl)boronic acid
CID 23005444

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-boronothiophen-2-yl)propanoic acid?
The IUPAC name of 2-amino-3-(4-boronothiophen-2-yl)propanoic acid (CID 174030751) is 2-amino-3-(4-boronothiophen-2-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-boronothiophen-2-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-boronothiophen-2-yl)propanoic acid is NC(Cc1cc(B(O)O)cs1)C(=O)O.
What is the InChIKey of 2-amino-3-(4-boronothiophen-2-yl)propanoic acid?
The InChIKey is XWSRMRKGJPRHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BNO4S/c9-6(7(10)11)2-5-1-4(3-14-5)8(12)13/h1,3,6,12-13H,2,9H2,(H,10,11).
What are the key properties of 2-amino-3-(4-boronothiophen-2-yl)propanoic acid?
2-amino-3-(4-boronothiophen-2-yl)propanoic acid has a molecular weight of 215.04 g/mol, XLogP of -1.62, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-boronothiophen-2-yl)propanoic acid is sourced from PubChem (CID 174030751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).