(2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid;hydrochloride

C5H13BClNO4S — CID 91826515

IUPAC(2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid;hydrochloride
SMILESCl.N[C@@H](CSCCB(O)O)C(=O)O
InChIInChI=1S/C5H12BNO4S.ClH/c7-4(5(8)9)3-12-2-1-6(10)11;/h4,10-11H,1-3,7H2,(H,8,9);1H/t4-;/m0./s1
InChIKeyGHPYJLCQYMAXGG-WCCKRBBISA-N
MW229.49 g/mol
LogP-0.97
Rot. Bonds6

About (2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid;hydrochloride

(2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid;hydrochloride (PubChem CID 91826515) has the molecular formula C5H13BClNO4S and a molecular weight of 229.49 g/mol. Its IUPAC name is (2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid;hydrochloride
PubChem CID91826515
Molecular FormulaC5H13BClNO4S
Molecular Weight229.49 g/mol
Exact Mass229.03
IUPAC Name(2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid;hydrochloride
SMILESCl.N[C@@H](CSCCB(O)O)C(=O)O
InChIInChI=1S/C5H12BNO4S.ClH/c7-4(5(8)9)3-12-2-1-6(10)11;/h4,10-11H,1-3,7H2,(H,8,9);1H/t4-;/m0./s1
InChIKeyGHPYJLCQYMAXGG-WCCKRBBISA-N
XLogP-0.97
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.49
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 107772991
2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride
CID 5458409
2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid
CID 14676649
(2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid
CID 14676652
(2R)-2-amino-3-(3-aminopropylsulfanyl)propanoic acid
CID 15813262
5-[(2R)-2-amino-2-carboxyethyl]sulfanylpentanoic acid
CID 11665727
2-amino-3-(2-sulfoethylsulfanyl)propanoic acid
CID 656459
(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid
CID 61147258
(2R)-2-amino-3-(2-sulfoethylsulfanyl)propanoic acid
CID 25202009
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
CID 87535505

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid;hydrochloride?
The IUPAC name of (2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid;hydrochloride (CID 91826515) is (2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid;hydrochloride.
What is the SMILES notation for (2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid;hydrochloride?
The canonical SMILES for (2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid;hydrochloride is Cl.N[C@@H](CSCCB(O)O)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid;hydrochloride?
The InChIKey is GHPYJLCQYMAXGG-WCCKRBBISA-N. The full InChI is InChI=1S/C5H12BNO4S.ClH/c7-4(5(8)9)3-12-2-1-6(10)11;/h4,10-11H,1-3,7H2,(H,8,9);1H/t4-;/m0./s1.
What are the key properties of (2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid;hydrochloride?
(2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid;hydrochloride has a molecular weight of 229.49 g/mol, XLogP of -0.97, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid;hydrochloride is sourced from PubChem (CID 91826515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).