sodium 2-(1-amino-2-carboxyethyl)benzenesulfonate

C9H10NNaO5S — CID 170871514

IUPACsodium 2-(1-amino-2-carboxyethyl)benzenesulfonate
SMILESNC(CC(=O)O)c1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H11NO5S.Na/c10-7(5-9(11)12)6-3-1-2-4-8(6)16(13,14)15;/h1-4,7H,5,10H2,(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyLSEXWPYOWFXWTB-UHFFFAOYSA-M
MW267.24 g/mol
LogP-2.93
Rot. Bonds4

About sodium 2-(1-amino-2-carboxyethyl)benzenesulfonate

sodium 2-(1-amino-2-carboxyethyl)benzenesulfonate (PubChem CID 170871514) has the molecular formula C9H10NNaO5S and a molecular weight of 267.24 g/mol. Its IUPAC name is sodium 2-(1-amino-2-carboxyethyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 2-(1-amino-2-carboxyethyl)benzenesulfonate
PubChem CID170871514
Molecular FormulaC9H10NNaO5S
Molecular Weight267.24 g/mol
Exact Mass267.02
IUPAC Namesodium 2-(1-amino-2-carboxyethyl)benzenesulfonate
SMILESNC(CC(=O)O)c1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H11NO5S.Na/c10-7(5-9(11)12)6-3-1-2-4-8(6)16(13,14)15;/h1-4,7H,5,10H2,(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyLSEXWPYOWFXWTB-UHFFFAOYSA-M
XLogP-2.93
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 5-2.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-[2-(oxetan-3-ylsulfonyl)phenyl]propanoic acid
CID 117459436
3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900838
(3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid
CID 55268840
3-amino-3-(3-amino-2-methylphenyl)propanoic acid
CID 55297682
(3R)-3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900954
3-amino-3-(2-piperidin-1-ylphenyl)propanoic acid
CID 117374279
3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid
CID 130041935
(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid
CID 131076446
3-amino-3-[3-chloro-2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 117403423
3-amino-3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117413219
(3S)-3-amino-3-(2-aminofuran-3-yl)propanoic acid
CID 130725471
3-amino-3-[2-(1,2-dimethoxyethyl)phenyl]propanoic acid
CID 117385801

Frequently Asked Questions

What is the IUPAC name of sodium 2-(1-amino-2-carboxyethyl)benzenesulfonate?
The IUPAC name of sodium 2-(1-amino-2-carboxyethyl)benzenesulfonate (CID 170871514) is sodium 2-(1-amino-2-carboxyethyl)benzenesulfonate.
What is the SMILES notation for sodium 2-(1-amino-2-carboxyethyl)benzenesulfonate?
The canonical SMILES for sodium 2-(1-amino-2-carboxyethyl)benzenesulfonate is NC(CC(=O)O)c1ccccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(1-amino-2-carboxyethyl)benzenesulfonate?
The InChIKey is LSEXWPYOWFXWTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO5S.Na/c10-7(5-9(11)12)6-3-1-2-4-8(6)16(13,14)15;/h1-4,7H,5,10H2,(H,11,12)(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 2-(1-amino-2-carboxyethyl)benzenesulfonate?
sodium 2-(1-amino-2-carboxyethyl)benzenesulfonate has a molecular weight of 267.24 g/mol, XLogP of -2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(1-amino-2-carboxyethyl)benzenesulfonate is sourced from PubChem (CID 170871514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).