(2S)-2-[[5-[cyclobuten-1-yl(methyl)amino]naphthalen-1-yl]sulfonylamino]butanedioic acid

C19H20N2O6S — CID 142004722

IUPAC(2S)-2-[[5-[cyclobuten-1-yl(methyl)amino]naphthalen-1-yl]sulfonylamino]butanedioic acid
SMILESCN(C1=CCC1)c1cccc2c(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O)cccc12
InChIInChI=1S/C19H20N2O6S/c1-21(12-5-2-6-12)16-9-3-8-14-13(16)7-4-10-17(14)28(26,27)20-15(19(24)25)11-18(22)23/h3-5,7-10,15,20H,2,6,11H2,1H3,(H,22,23)(H,24,25)/t15-/m0/s1
InChIKeyWUSIWSFXKOIJTF-HNNXBMFYSA-N
MW404.44 g/mol
LogP2.16
Rot. Bonds8

About (2S)-2-[[5-[cyclobuten-1-yl(methyl)amino]naphthalen-1-yl]sulfonylamino]butanedioic acid

(2S)-2-[[5-[cyclobuten-1-yl(methyl)amino]naphthalen-1-yl]sulfonylamino]butanedioic acid (PubChem CID 142004722) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is (2S)-2-[[5-[cyclobuten-1-yl(methyl)amino]naphthalen-1-yl]sulfonylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[cyclobuten-1-yl(methyl)amino]naphthalen-1-yl]sulfonylamino]butanedioic acid
PubChem CID142004722
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name(2S)-2-[[5-[cyclobuten-1-yl(methyl)amino]naphthalen-1-yl]sulfonylamino]butanedioic acid
SMILESCN(C1=CCC1)c1cccc2c(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O)cccc12
InChIInChI=1S/C19H20N2O6S/c1-21(12-5-2-6-12)16-9-3-8-14-13(16)7-4-10-17(14)28(26,27)20-15(19(24)25)11-18(22)23/h3-5,7-10,15,20H,2,6,11H2,1H3,(H,22,23)(H,24,25)/t15-/m0/s1
InChIKeyWUSIWSFXKOIJTF-HNNXBMFYSA-N
XLogP2.16
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[cyclobuten-1-yl(methyl)amino]naphthalen-1-yl]sulfonylamino]butanedioic acid?
The IUPAC name of (2S)-2-[[5-[cyclobuten-1-yl(methyl)amino]naphthalen-1-yl]sulfonylamino]butanedioic acid (CID 142004722) is (2S)-2-[[5-[cyclobuten-1-yl(methyl)amino]naphthalen-1-yl]sulfonylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[5-[cyclobuten-1-yl(methyl)amino]naphthalen-1-yl]sulfonylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[[5-[cyclobuten-1-yl(methyl)amino]naphthalen-1-yl]sulfonylamino]butanedioic acid is CN(C1=CCC1)c1cccc2c(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O)cccc12.
What is the InChIKey of (2S)-2-[[5-[cyclobuten-1-yl(methyl)amino]naphthalen-1-yl]sulfonylamino]butanedioic acid?
The InChIKey is WUSIWSFXKOIJTF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-21(12-5-2-6-12)16-9-3-8-14-13(16)7-4-10-17(14)28(26,27)20-15(19(24)25)11-18(22)23/h3-5,7-10,15,20H,2,6,11H2,1H3,(H,22,23)(H,24,25)/t15-/m0/s1.
What are the key properties of (2S)-2-[[5-[cyclobuten-1-yl(methyl)amino]naphthalen-1-yl]sulfonylamino]butanedioic acid?
(2S)-2-[[5-[cyclobuten-1-yl(methyl)amino]naphthalen-1-yl]sulfonylamino]butanedioic acid has a molecular weight of 404.44 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[cyclobuten-1-yl(methyl)amino]naphthalen-1-yl]sulfonylamino]butanedioic acid is sourced from PubChem (CID 142004722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).