3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(4-methylphenyl)pentanoic acid

C29H33NO5S — CID 118170019

IUPAC3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(4-methylphenyl)pentanoic acid
SMILESCc1ccc(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc1
InChIInChI=1S/C29H33NO5S/c1-20-8-11-23(12-9-20)13-15-25(17-29(31)32)24-14-10-21(2)26(16-24)19-30-18-22(3)35-27-6-4-5-7-28(27)36(30,33)34/h4-12,14,16,22,25H,13,15,17-19H2,1-3H3,(H,31,32)/t22-,25?/m1/s1
InChIKeyBAPMTSPSGNUDMN-UFUCKMQHSA-N
MW507.65 g/mol
LogP5.47
Rot. Bonds8

About 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(4-methylphenyl)pentanoic acid

3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(4-methylphenyl)pentanoic acid (PubChem CID 118170019) has the molecular formula C29H33NO5S and a molecular weight of 507.65 g/mol. Its IUPAC name is 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(4-methylphenyl)pentanoic acid.

Molecular Properties

Compound Name3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(4-methylphenyl)pentanoic acid
PubChem CID118170019
Molecular FormulaC29H33NO5S
Molecular Weight507.65 g/mol
Exact Mass507.21
IUPAC Name3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(4-methylphenyl)pentanoic acid
SMILESCc1ccc(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc1
InChIInChI=1S/C29H33NO5S/c1-20-8-11-23(12-9-20)13-15-25(17-29(31)32)24-14-10-21(2)26(16-24)19-30-18-22(3)35-27-6-4-5-7-28(27)36(30,33)34/h4-12,14,16,22,25H,13,15,17-19H2,1-3H3,(H,31,32)/t22-,25?/m1/s1
InChIKeyBAPMTSPSGNUDMN-UFUCKMQHSA-N
XLogP5.47
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(4-methylphenyl)pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(4-methylphenyl)pentanoic acid?
The IUPAC name of 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(4-methylphenyl)pentanoic acid (CID 118170019) is 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(4-methylphenyl)pentanoic acid.
What is the SMILES notation for 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(4-methylphenyl)pentanoic acid?
The canonical SMILES for 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(4-methylphenyl)pentanoic acid is Cc1ccc(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc1.
What is the InChIKey of 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(4-methylphenyl)pentanoic acid?
The InChIKey is BAPMTSPSGNUDMN-UFUCKMQHSA-N. The full InChI is InChI=1S/C29H33NO5S/c1-20-8-11-23(12-9-20)13-15-25(17-29(31)32)24-14-10-21(2)26(16-24)19-30-18-22(3)35-27-6-4-5-7-28(27)36(30,33)34/h4-12,14,16,22,25H,13,15,17-19H2,1-3H3,(H,31,32)/t22-,25?/m1/s1.
What are the key properties of 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(4-methylphenyl)pentanoic acid?
3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(4-methylphenyl)pentanoic acid has a molecular weight of 507.65 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(4-methylphenyl)pentanoic acid is sourced from PubChem (CID 118170019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).