(2S)-3-methyl-2-[[8-(propoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid

C21H24N2O7S — CID 25066765

IUPAC(2S)-3-methyl-2-[[8-(propoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCCCOC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1
InChIInChI=1S/C21H24N2O7S/c1-4-9-29-21(26)22-13-5-8-17-16(10-13)15-7-6-14(11-18(15)30-17)31(27,28)23-19(12(2)3)20(24)25/h5-8,10-12,19,23H,4,9H2,1-3H3,(H,22,26)(H,24,25)/t19-/m0/s1
InChIKeyWDMMHRSZAREYDM-IBGZPJMESA-N
MW448.50 g/mol
LogP3.93
Rot. Bonds8

About (2S)-3-methyl-2-[[8-(propoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[8-(propoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 25066765) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[8-(propoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[8-(propoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid
PubChem CID25066765
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name(2S)-3-methyl-2-[[8-(propoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCCCOC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1
InChIInChI=1S/C21H24N2O7S/c1-4-9-29-21(26)22-13-5-8-17-16(10-13)15-7-6-14(11-18(15)30-17)31(27,28)23-19(12(2)3)20(24)25/h5-8,10-12,19,23H,4,9H2,1-3H3,(H,22,26)(H,24,25)/t19-/m0/s1
InChIKeyWDMMHRSZAREYDM-IBGZPJMESA-N
XLogP3.93
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-methyl-2-[[8-(propoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid with MolForge

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Related Compounds

6JP4F7Kkx5
CID 25066764
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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[8-(propoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[8-(propoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 25066765) is (2S)-3-methyl-2-[[8-(propoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[8-(propoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[8-(propoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid is CCCOC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1.
What is the InChIKey of (2S)-3-methyl-2-[[8-(propoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The InChIKey is WDMMHRSZAREYDM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-4-9-29-21(26)22-13-5-8-17-16(10-13)15-7-6-14(11-18(15)30-17)31(27,28)23-19(12(2)3)20(24)25/h5-8,10-12,19,23H,4,9H2,1-3H3,(H,22,26)(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[8-(propoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[8-(propoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid has a molecular weight of 448.50 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[8-(propoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 25066765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).