sodium (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate

C9H10NNaO6S — CID 90477918

IUPACsodium (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate
SMILESN[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)[O-].[Na+]
InChIInChI=1S/C9H11NO6S.Na/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15;/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15);/q;+1/p-1/t8-;/m0./s1
InChIKeyBSGUVYQJXDWSSQ-QRPNPIFTSA-M
MW283.24 g/mol
LogP-4.51
Rot. Bonds5

About sodium (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate

sodium (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate (PubChem CID 90477918) has the molecular formula C9H10NNaO6S and a molecular weight of 283.24 g/mol. Its IUPAC name is sodium (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate.

Molecular Properties

Compound Namesodium (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate
PubChem CID90477918
Molecular FormulaC9H10NNaO6S
Molecular Weight283.24 g/mol
Exact Mass283.01
IUPAC Namesodium (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate
SMILESN[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)[O-].[Na+]
InChIInChI=1S/C9H11NO6S.Na/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15;/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15);/q;+1/p-1/t8-;/m0./s1
InChIKeyBSGUVYQJXDWSSQ-QRPNPIFTSA-M
XLogP-4.51
TPSA129.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 5-4.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride
CID 174818763
2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine
CID 174666785
tris((2S)-2-amino-3-(4-hydroxyphenyl)propanoate);gold(3+)
CID 173365455
2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid
CID 130202342
barium(2+);bis((2S)-2-(pentylamino)-3-(4-sulfooxyphenyl)propanoate)
CID 88703021
[4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 175201724
copper bis((2S)-2-amino-3-phenylpropanoate)
CID 12989540
potassium 2-amino-3-phenylpropanoate
CID 23692488
sodium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoate
CID 91884902
(2S)-2-amino-3-[4-(1-oxidoaziridin-1-ium-1-yl)sulfonyloxyphenyl]propanoic acid
CID 163973017
(2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid
CID 131769814
(4-ethylphenyl) hydrogen sulfate;hydrate
CID 141479577

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate?
The IUPAC name of sodium (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate (CID 90477918) is sodium (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate.
What is the SMILES notation for sodium (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate?
The canonical SMILES for sodium (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate is N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate?
The InChIKey is BSGUVYQJXDWSSQ-QRPNPIFTSA-M. The full InChI is InChI=1S/C9H11NO6S.Na/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15;/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15);/q;+1/p-1/t8-;/m0./s1.
What are the key properties of sodium (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate?
sodium (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate has a molecular weight of 283.24 g/mol, XLogP of -4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate is sourced from PubChem (CID 90477918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).