(2S)-2-amino-4-(3,4-dihydro-2H-1,5-naphthyridin-1-ylsulfonylamino)butanoic acid

C12H18N4O4S — CID 67154197

IUPAC(2S)-2-amino-4-(3,4-dihydro-2H-1,5-naphthyridin-1-ylsulfonylamino)butanoic acid
SMILESN[C@@H](CCNS(=O)(=O)N1CCCc2ncccc21)C(=O)O
InChIInChI=1S/C12H18N4O4S/c13-9(12(17)18)5-7-15-21(19,20)16-8-2-3-10-11(16)4-1-6-14-10/h1,4,6,9,15H,2-3,5,7-8,13H2,(H,17,18)/t9-/m0/s1
InChIKeyKQYLBBVOWWQERU-VIFPVBQESA-N
MW314.37 g/mol
LogP-0.53
Rot. Bonds6

About (2S)-2-amino-4-(3,4-dihydro-2H-1,5-naphthyridin-1-ylsulfonylamino)butanoic acid

(2S)-2-amino-4-(3,4-dihydro-2H-1,5-naphthyridin-1-ylsulfonylamino)butanoic acid (PubChem CID 67154197) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is (2S)-2-amino-4-(3,4-dihydro-2H-1,5-naphthyridin-1-ylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(3,4-dihydro-2H-1,5-naphthyridin-1-ylsulfonylamino)butanoic acid
PubChem CID67154197
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name(2S)-2-amino-4-(3,4-dihydro-2H-1,5-naphthyridin-1-ylsulfonylamino)butanoic acid
SMILESN[C@@H](CCNS(=O)(=O)N1CCCc2ncccc21)C(=O)O
InChIInChI=1S/C12H18N4O4S/c13-9(12(17)18)5-7-15-21(19,20)16-8-2-3-10-11(16)4-1-6-14-10/h1,4,6,9,15H,2-3,5,7-8,13H2,(H,17,18)/t9-/m0/s1
InChIKeyKQYLBBVOWWQERU-VIFPVBQESA-N
XLogP-0.53
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(3,4-dihydro-2H-1,5-naphthyridin-1-ylsulfonylamino)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(3,4-dihydro-2H-1,5-naphthyridin-1-ylsulfonylamino)butanoic acid (CID 67154197) is (2S)-2-amino-4-(3,4-dihydro-2H-1,5-naphthyridin-1-ylsulfonylamino)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(3,4-dihydro-2H-1,5-naphthyridin-1-ylsulfonylamino)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(3,4-dihydro-2H-1,5-naphthyridin-1-ylsulfonylamino)butanoic acid is N[C@@H](CCNS(=O)(=O)N1CCCc2ncccc21)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(3,4-dihydro-2H-1,5-naphthyridin-1-ylsulfonylamino)butanoic acid?
The InChIKey is KQYLBBVOWWQERU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N4O4S/c13-9(12(17)18)5-7-15-21(19,20)16-8-2-3-10-11(16)4-1-6-14-10/h1,4,6,9,15H,2-3,5,7-8,13H2,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-4-(3,4-dihydro-2H-1,5-naphthyridin-1-ylsulfonylamino)butanoic acid?
(2S)-2-amino-4-(3,4-dihydro-2H-1,5-naphthyridin-1-ylsulfonylamino)butanoic acid has a molecular weight of 314.37 g/mol, XLogP of -0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(3,4-dihydro-2H-1,5-naphthyridin-1-ylsulfonylamino)butanoic acid is sourced from PubChem (CID 67154197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).