(2S)-2-[[8-(carbamoylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

C18H19N3O6S — CID 25067176

IUPAC(2S)-2-[[8-(carbamoylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(N)=O)cc12)C(=O)O
InChIInChI=1S/C18H19N3O6S/c1-9(2)16(17(22)23)21-28(25,26)11-4-5-12-13-7-10(20-18(19)24)3-6-14(13)27-15(12)8-11/h3-9,16,21H,1-2H3,(H,22,23)(H3,19,20,24)/t16-/m0/s1
InChIKeyOUNOAPVJMCBRTF-INIZCTEOSA-N
MW405.43 g/mol
LogP2.46
Rot. Bonds6

About (2S)-2-[[8-(carbamoylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[8-(carbamoylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 25067176) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is (2S)-2-[[8-(carbamoylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[8-(carbamoylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID25067176
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name(2S)-2-[[8-(carbamoylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(N)=O)cc12)C(=O)O
InChIInChI=1S/C18H19N3O6S/c1-9(2)16(17(22)23)21-28(25,26)11-4-5-12-13-7-10(20-18(19)24)3-6-14(13)27-15(12)8-11/h3-9,16,21H,1-2H3,(H,22,23)(H3,19,20,24)/t16-/m0/s1
InChIKeyOUNOAPVJMCBRTF-INIZCTEOSA-N
XLogP2.46
TPSA151.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[8-(carbamoylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[8-(carbamoylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (CID 25067176) is (2S)-2-[[8-(carbamoylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[8-(carbamoylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[8-(carbamoylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(N)=O)cc12)C(=O)O.
What is the InChIKey of (2S)-2-[[8-(carbamoylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is OUNOAPVJMCBRTF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-9(2)16(17(22)23)21-28(25,26)11-4-5-12-13-7-10(20-18(19)24)3-6-14(13)27-15(12)8-11/h3-9,16,21H,1-2H3,(H,22,23)(H3,19,20,24)/t16-/m0/s1.
What are the key properties of (2S)-2-[[8-(carbamoylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[8-(carbamoylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 405.43 g/mol, XLogP of 2.46, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[8-(carbamoylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 25067176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).