2-amino-3-[4-(1-sulfoethenyl)phenyl]propanoic acid

C11H13NO5S — CID 46185415

IUPAC2-amino-3-[4-(1-sulfoethenyl)phenyl]propanoic acid
SMILESC=C(c1ccc(CC(N)C(=O)O)cc1)S(=O)(=O)O
InChIInChI=1S/C11H13NO5S/c1-7(18(15,16)17)9-4-2-8(3-5-9)6-10(12)11(13)14/h2-5,10H,1,6,12H2,(H,13,14)(H,15,16,17)
InChIKeyNEESHKKRXOSOQD-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.50
Rot. Bonds5

About 2-amino-3-[4-(1-sulfoethenyl)phenyl]propanoic acid

2-amino-3-[4-(1-sulfoethenyl)phenyl]propanoic acid (PubChem CID 46185415) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-amino-3-[4-(1-sulfoethenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(1-sulfoethenyl)phenyl]propanoic acid
PubChem CID46185415
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name2-amino-3-[4-(1-sulfoethenyl)phenyl]propanoic acid
SMILESC=C(c1ccc(CC(N)C(=O)O)cc1)S(=O)(=O)O
InChIInChI=1S/C11H13NO5S/c1-7(18(15,16)17)9-4-2-8(3-5-9)6-10(12)11(13)14/h2-5,10H,1,6,12H2,(H,13,14)(H,15,16,17)
InChIKeyNEESHKKRXOSOQD-UHFFFAOYSA-N
XLogP0.50
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-3-[4-(1-sulfoethenyl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride
CID 175411627
(2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid
CID 102494901
(2S)-2-amino-3-(4-benzoylphenyl)propanoic acid;hydrochloride
CID 156593693
(2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid
CID 57148038
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
(2S)-2-amino-3-[4-(1,3-disulfopropan-2-yl)phenyl]propanoic acid
CID 54431451
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-3-[4-(hydrazinylmethyl)phenyl]propanoic acid
CID 23653351
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(1-sulfoethenyl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(1-sulfoethenyl)phenyl]propanoic acid (CID 46185415) is 2-amino-3-[4-(1-sulfoethenyl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(1-sulfoethenyl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(1-sulfoethenyl)phenyl]propanoic acid is C=C(c1ccc(CC(N)C(=O)O)cc1)S(=O)(=O)O.
What is the InChIKey of 2-amino-3-[4-(1-sulfoethenyl)phenyl]propanoic acid?
The InChIKey is NEESHKKRXOSOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-7(18(15,16)17)9-4-2-8(3-5-9)6-10(12)11(13)14/h2-5,10H,1,6,12H2,(H,13,14)(H,15,16,17).
What are the key properties of 2-amino-3-[4-(1-sulfoethenyl)phenyl]propanoic acid?
2-amino-3-[4-(1-sulfoethenyl)phenyl]propanoic acid has a molecular weight of 271.29 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(1-sulfoethenyl)phenyl]propanoic acid is sourced from PubChem (CID 46185415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).