2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid

C21H22N2O5S — CID 3643891

IUPAC2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccc(CC(N)C(=O)O)cc3)cccc12
InChIInChI=1S/C21H22N2O5S/c1-23(2)19-7-3-6-17-16(19)5-4-8-20(17)29(26,27)28-15-11-9-14(10-12-15)13-18(22)21(24)25/h3-12,18H,13,22H2,1-2H3,(H,24,25)
InChIKeyPQNLCRQPGFBGJF-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.63
Rot. Bonds7

About 2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid

2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid (PubChem CID 3643891) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid
PubChem CID3643891
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccc(CC(N)C(=O)O)cc3)cccc12
InChIInChI=1S/C21H22N2O5S/c1-23(2)19-7-3-6-17-16(19)5-4-8-20(17)29(26,27)28-15-11-9-14(10-12-15)13-18(22)21(24)25/h3-12,18H,13,22H2,1-2H3,(H,24,25)
InChIKeyPQNLCRQPGFBGJF-UHFFFAOYSA-N
XLogP2.63
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid (CID 3643891) is 2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid is CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(CC(N)C(=O)O)cc3)cccc12.
What is the InChIKey of 2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
The InChIKey is PQNLCRQPGFBGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-23(2)19-7-3-6-17-16(19)5-4-8-20(17)29(26,27)28-15-11-9-14(10-12-15)13-18(22)21(24)25/h3-12,18H,13,22H2,1-2H3,(H,24,25).
What are the key properties of 2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid has a molecular weight of 414.48 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid is sourced from PubChem (CID 3643891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).