(2R)-2-amino-3-(4-aminonaphthalen-1-yl)sulfonylpropanoic acid

C13H14N2O4S — CID 68928733

IUPAC(2R)-2-amino-3-(4-aminonaphthalen-1-yl)sulfonylpropanoic acid
SMILESNc1ccc(S(=O)(=O)C[C@H](N)C(=O)O)c2ccccc12
InChIInChI=1S/C13H14N2O4S/c14-10-5-6-12(9-4-2-1-3-8(9)10)20(18,19)7-11(15)13(16)17/h1-6,11H,7,14-15H2,(H,16,17)/t11-/m0/s1
InChIKeyPLUHHXCOFCBVCY-NSHDSACASA-N
MW294.33 g/mol
LogP0.61
Rot. Bonds4

About (2R)-2-amino-3-(4-aminonaphthalen-1-yl)sulfonylpropanoic acid

(2R)-2-amino-3-(4-aminonaphthalen-1-yl)sulfonylpropanoic acid (PubChem CID 68928733) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-aminonaphthalen-1-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-aminonaphthalen-1-yl)sulfonylpropanoic acid
PubChem CID68928733
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name(2R)-2-amino-3-(4-aminonaphthalen-1-yl)sulfonylpropanoic acid
SMILESNc1ccc(S(=O)(=O)C[C@H](N)C(=O)O)c2ccccc12
InChIInChI=1S/C13H14N2O4S/c14-10-5-6-12(9-4-2-1-3-8(9)10)20(18,19)7-11(15)13(16)17/h1-6,11H,7,14-15H2,(H,16,17)/t11-/m0/s1
InChIKeyPLUHHXCOFCBVCY-NSHDSACASA-N
XLogP0.61
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-aminonaphthalen-1-yl)sulfonylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-(4-aminonaphthalen-1-yl)sulfonylpropanoic acid (CID 68928733) is (2R)-2-amino-3-(4-aminonaphthalen-1-yl)sulfonylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(4-aminonaphthalen-1-yl)sulfonylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-(4-aminonaphthalen-1-yl)sulfonylpropanoic acid is Nc1ccc(S(=O)(=O)C[C@H](N)C(=O)O)c2ccccc12.
What is the InChIKey of (2R)-2-amino-3-(4-aminonaphthalen-1-yl)sulfonylpropanoic acid?
The InChIKey is PLUHHXCOFCBVCY-NSHDSACASA-N. The full InChI is InChI=1S/C13H14N2O4S/c14-10-5-6-12(9-4-2-1-3-8(9)10)20(18,19)7-11(15)13(16)17/h1-6,11H,7,14-15H2,(H,16,17)/t11-/m0/s1.
What are the key properties of (2R)-2-amino-3-(4-aminonaphthalen-1-yl)sulfonylpropanoic acid?
(2R)-2-amino-3-(4-aminonaphthalen-1-yl)sulfonylpropanoic acid has a molecular weight of 294.33 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-aminonaphthalen-1-yl)sulfonylpropanoic acid is sourced from PubChem (CID 68928733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).