(2S)-2-[[7-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

C19H20N2O7S — CID 25263241

IUPAC(2S)-2-[[7-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCOC(=O)Nc1ccc2c(c1)oc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12
InChIInChI=1S/C19H20N2O7S/c1-10(2)17(18(22)23)21-29(25,26)12-5-7-14-13-6-4-11(20-19(24)27-3)8-15(13)28-16(14)9-12/h4-10,17,21H,1-3H3,(H,20,24)(H,22,23)/t17-/m0/s1
InChIKeySKLOAVPDSDQCQV-KRWDZBQOSA-N
MW420.44 g/mol
LogP3.15
Rot. Bonds6

About (2S)-2-[[7-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[7-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 25263241) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is (2S)-2-[[7-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[7-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID25263241
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Name(2S)-2-[[7-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCOC(=O)Nc1ccc2c(c1)oc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12
InChIInChI=1S/C19H20N2O7S/c1-10(2)17(18(22)23)21-29(25,26)12-5-7-14-13-6-4-11(20-19(24)27-3)8-15(13)28-16(14)9-12/h4-10,17,21H,1-3H3,(H,20,24)(H,22,23)/t17-/m0/s1
InChIKeySKLOAVPDSDQCQV-KRWDZBQOSA-N
XLogP3.15
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[7-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (CID 25263241) is (2S)-2-[[7-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[7-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[7-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is COC(=O)Nc1ccc2c(c1)oc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12.
What is the InChIKey of (2S)-2-[[7-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is SKLOAVPDSDQCQV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-10(2)17(18(22)23)21-29(25,26)12-5-7-14-13-6-4-11(20-19(24)27-3)8-15(13)28-16(14)9-12/h4-10,17,21H,1-3H3,(H,20,24)(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-[[7-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[7-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 420.44 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 25263241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).