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

C19H20N2O7S — CID 25066764

IUPAC(2S)-2-[[8-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCOC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1
InChIInChI=1S/C19H20N2O7S/c1-10(2)17(18(22)23)21-29(25,26)12-5-6-13-14-8-11(20-19(24)27-3)4-7-15(14)28-16(13)9-12/h4-10,17,21H,1-3H3,(H,20,24)(H,22,23)/t17-/m0/s1
InChIKeyMKAIHDAGQJQAHA-KRWDZBQOSA-N
MW420.44 g/mol
LogP3.15
Rot. Bonds6

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

(2S)-2-[[8-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 25066764) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is (2S)-2-[[8-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[8-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID25066764
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Name(2S)-2-[[8-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCOC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1
InChIInChI=1S/C19H20N2O7S/c1-10(2)17(18(22)23)21-29(25,26)12-5-6-13-14-8-11(20-19(24)27-3)4-7-15(14)28-16(13)9-12/h4-10,17,21H,1-3H3,(H,20,24)(H,22,23)/t17-/m0/s1
InChIKeyMKAIHDAGQJQAHA-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

Analyze (2S)-2-[[8-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

dibenzofuran (DBF) scaffold, (S)-25
CID 25263240
N-({4'-[(1-Benzofuran-2-ylcarbonyl)amino]-1,1'-biphenyl-4-YL}sulfonyl)-L-valine
CID 6852146
Biphenylsulfonamide carboxylate, 20
CID 24901485
dibenzofuran (DBF) scaffold, (S)-7
CID 25064051
dibenzofuran (DBF) scaffold, (R)-9
CID 25065318
dibenzofuran (DBF) scaffold, (R)-10
CID 25065514
dibenzofuran (DBF) scaffold, (R)-11
CID 25065515
dibenzofuran (DBF) scaffold, (S)-21
CID 25066563
dibenzofuran (DBF) scaffold, (S)-20
CID 25066564
dibenzofuran (DBF) scaffold, (S)-22
CID 25066566
dibenzofuran (DBF) scaffold, (S)-18
CID 25066763
dibenzofuran (DBF) scaffold, (S)-16
CID 25066765

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[8-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[8-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (CID 25066764) is (2S)-2-[[8-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[8-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[8-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is COC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1.
What is the InChIKey of (2S)-2-[[8-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is MKAIHDAGQJQAHA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-10(2)17(18(22)23)21-29(25,26)12-5-6-13-14-8-11(20-19(24)27-3)4-7-15(14)28-16(13)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-[[8-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[8-(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-[[8-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 25066764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).