(2S)-3-methyl-2-[[8-[(4-methylphenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]butanoic acid

C25H24N2O7S — CID 25066566

IUPAC(2S)-3-methyl-2-[[8-[(4-methylphenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCc1ccc(OC(=O)Nc2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)cc1
InChIInChI=1S/C25H24N2O7S/c1-14(2)23(24(28)29)27-35(31,32)18-9-10-19-20-12-16(6-11-21(20)34-22(19)13-18)26-25(30)33-17-7-4-15(3)5-8-17/h4-14,23,27H,1-3H3,(H,26,30)(H,28,29)/t23-/m0/s1
InChIKeyOZAYVSZVQPANBZ-QHCPKHFHSA-N
MW496.54 g/mol
LogP4.89
Rot. Bonds7

About (2S)-3-methyl-2-[[8-[(4-methylphenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[8-[(4-methylphenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 25066566) has the molecular formula C25H24N2O7S and a molecular weight of 496.54 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[8-[(4-methylphenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[8-[(4-methylphenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]butanoic acid
PubChem CID25066566
Molecular FormulaC25H24N2O7S
Molecular Weight496.54 g/mol
Exact Mass496.13
IUPAC Name(2S)-3-methyl-2-[[8-[(4-methylphenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCc1ccc(OC(=O)Nc2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)cc1
InChIInChI=1S/C25H24N2O7S/c1-14(2)23(24(28)29)27-35(31,32)18-9-10-19-20-12-16(6-11-21(20)34-22(19)13-18)26-25(30)33-17-7-4-15(3)5-8-17/h4-14,23,27H,1-3H3,(H,26,30)(H,28,29)/t23-/m0/s1
InChIKeyOZAYVSZVQPANBZ-QHCPKHFHSA-N
XLogP4.89
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-methyl-2-[[8-[(4-methylphenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-18
CID 25066763
dibenzofuran (DBF) scaffold, (S)-16
CID 25066765

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[8-[(4-methylphenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[8-[(4-methylphenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 25066566) is (2S)-3-methyl-2-[[8-[(4-methylphenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[8-[(4-methylphenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[8-[(4-methylphenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]butanoic acid is Cc1ccc(OC(=O)Nc2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)cc1.
What is the InChIKey of (2S)-3-methyl-2-[[8-[(4-methylphenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The InChIKey is OZAYVSZVQPANBZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24N2O7S/c1-14(2)23(24(28)29)27-35(31,32)18-9-10-19-20-12-16(6-11-21(20)34-22(19)13-18)26-25(30)33-17-7-4-15(3)5-8-17/h4-14,23,27H,1-3H3,(H,26,30)(H,28,29)/t23-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[8-[(4-methylphenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[8-[(4-methylphenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]butanoic acid has a molecular weight of 496.54 g/mol, XLogP of 4.89, 7 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-[(4-methylphenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 25066566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).