(2R)-2-(boronoamino)-3-sulfanylpropanoic acid

C3H8BNO4S — CID 140750018

IUPAC(2R)-2-(boronoamino)-3-sulfanylpropanoic acid
SMILESO=C(O)[C@H](CS)NB(O)O
InChIInChI=1S/C3H8BNO4S/c6-3(7)2(1-10)5-4(8)9/h2,5,8-10H,1H2,(H,6,7)/t2-/m0/s1
InChIKeyYAOLALJIZZNZMG-REOHCLBHSA-N
MW164.98 g/mol
LogP-2.07
Rot. Bonds4

About (2R)-2-(boronoamino)-3-sulfanylpropanoic acid

(2R)-2-(boronoamino)-3-sulfanylpropanoic acid (PubChem CID 140750018) has the molecular formula C3H8BNO4S and a molecular weight of 164.98 g/mol. Its IUPAC name is (2R)-2-(boronoamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(boronoamino)-3-sulfanylpropanoic acid
PubChem CID140750018
Molecular FormulaC3H8BNO4S
Molecular Weight164.98 g/mol
Exact Mass165.03
IUPAC Name(2R)-2-(boronoamino)-3-sulfanylpropanoic acid
SMILESO=C(O)[C@H](CS)NB(O)O
InChIInChI=1S/C3H8BNO4S/c6-3(7)2(1-10)5-4(8)9/h2,5,8-10H,1H2,(H,6,7)/t2-/m0/s1
InChIKeyYAOLALJIZZNZMG-REOHCLBHSA-N
XLogP-2.07
TPSA89.79 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.98
LogP ≤ 5-2.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(silylamino)-3-sulfanylpropanoic acid
CID 175735722
(2R)-2-(iodoamino)-3-sulfanylpropanoic acid
CID 142742192
2-(2-boronoethylamino)-3-sulfanylpropanoic acid
CID 22726445
(2S)-2-(arsonoamino)-3-sulfanylpropanoic acid
CID 87762269
(2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]oxyamino]-3-sulfanylpropanoic acid
CID 166514845
(2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid
CID 21157216
2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid
CID 87237898
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
CID 175223992
CID 175223992
(2R)-2-[(2-hydroxyacetyl)amino]-3-sulfanylpropanoic acid
CID 87097577
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
(2S)-2-(ethenylamino)-3-sulfanylpropanoic acid
CID 87115082

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(boronoamino)-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(boronoamino)-3-sulfanylpropanoic acid (CID 140750018) is (2R)-2-(boronoamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(boronoamino)-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(boronoamino)-3-sulfanylpropanoic acid is O=C(O)[C@H](CS)NB(O)O.
What is the InChIKey of (2R)-2-(boronoamino)-3-sulfanylpropanoic acid?
The InChIKey is YAOLALJIZZNZMG-REOHCLBHSA-N. The full InChI is InChI=1S/C3H8BNO4S/c6-3(7)2(1-10)5-4(8)9/h2,5,8-10H,1H2,(H,6,7)/t2-/m0/s1.
What are the key properties of (2R)-2-(boronoamino)-3-sulfanylpropanoic acid?
(2R)-2-(boronoamino)-3-sulfanylpropanoic acid has a molecular weight of 164.98 g/mol, XLogP of -2.07, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(boronoamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 140750018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).