(2S)-2-amino-3-[4-(ethenylsulfonylamino)phenyl]propanoic acid;hydrochloride

C11H15ClN2O4S — CID 169449565

IUPAC(2S)-2-amino-3-[4-(ethenylsulfonylamino)phenyl]propanoic acid;hydrochloride
SMILESC=CS(=O)(=O)Nc1ccc(C[C@H](N)C(=O)O)cc1.Cl
InChIInChI=1S/C11H14N2O4S.ClH/c1-2-18(16,17)13-9-5-3-8(4-6-9)7-10(12)11(14)15;/h2-6,10,13H,1,7,12H2,(H,14,15);1H/t10-;/m0./s1
InChIKeyRPCSFTDXVDVBBL-PPHPATTJSA-N
MW306.77 g/mol
LogP0.95
Rot. Bonds6

About (2S)-2-amino-3-[4-(ethenylsulfonylamino)phenyl]propanoic acid;hydrochloride

(2S)-2-amino-3-[4-(ethenylsulfonylamino)phenyl]propanoic acid;hydrochloride (PubChem CID 169449565) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(ethenylsulfonylamino)phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(ethenylsulfonylamino)phenyl]propanoic acid;hydrochloride
PubChem CID169449565
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Name(2S)-2-amino-3-[4-(ethenylsulfonylamino)phenyl]propanoic acid;hydrochloride
SMILESC=CS(=O)(=O)Nc1ccc(C[C@H](N)C(=O)O)cc1.Cl
InChIInChI=1S/C11H14N2O4S.ClH/c1-2-18(16,17)13-9-5-3-8(4-6-9)7-10(12)11(14)15;/h2-6,10,13H,1,7,12H2,(H,14,15);1H/t10-;/m0./s1
InChIKeyRPCSFTDXVDVBBL-PPHPATTJSA-N
XLogP0.95
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[4-(5-iodopentylsulfonylamino)phenyl]propanoic acid
CID 155319696
3-[4-(ethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 86291522
2-amino-3-[4-(ethylamino)phenyl]propanoic acid;dihydrochloride
CID 22603322
2-amino-3-phenylpropanoic acid;3-prop-2-enylsulfonylprop-1-ene
CID 69031048
(2S)-2-amino-3-[4-(phenylcarbamoylamino)phenyl]propanoic acid
CID 130323270
(2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid
CID 87167092
2-amino-3-[4-(carboxymethyl)phenyl]propanoic acid;hydrochloride
CID 73014170
2-amino-3-[4-(5-iodopentanoylamino)phenyl]propanoic acid
CID 155319756
2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride
CID 175411627
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(ethenylsulfonylamino)phenyl]propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-[4-(ethenylsulfonylamino)phenyl]propanoic acid;hydrochloride (CID 169449565) is (2S)-2-amino-3-[4-(ethenylsulfonylamino)phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-[4-(ethenylsulfonylamino)phenyl]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-[4-(ethenylsulfonylamino)phenyl]propanoic acid;hydrochloride is C=CS(=O)(=O)Nc1ccc(C[C@H](N)C(=O)O)cc1.Cl.
What is the InChIKey of (2S)-2-amino-3-[4-(ethenylsulfonylamino)phenyl]propanoic acid;hydrochloride?
The InChIKey is RPCSFTDXVDVBBL-PPHPATTJSA-N. The full InChI is InChI=1S/C11H14N2O4S.ClH/c1-2-18(16,17)13-9-5-3-8(4-6-9)7-10(12)11(14)15;/h2-6,10,13H,1,7,12H2,(H,14,15);1H/t10-;/m0./s1.
What are the key properties of (2S)-2-amino-3-[4-(ethenylsulfonylamino)phenyl]propanoic acid;hydrochloride?
(2S)-2-amino-3-[4-(ethenylsulfonylamino)phenyl]propanoic acid;hydrochloride has a molecular weight of 306.77 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(ethenylsulfonylamino)phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 169449565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).