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

C27H30N2O6S — CID 118169812

IUPAC3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCOc1cnc(C)c(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)c1
InChIInChI=1S/C27H30N2O6S/c1-17-9-10-20(24(13-27(30)31)23-12-22(34-4)14-28-19(23)3)11-21(17)16-29-15-18(2)35-25-7-5-6-8-26(25)36(29,32)33/h5-12,14,18,24H,13,15-16H2,1-4H3,(H,30,31)/t18-,24?/m1/s1
InChIKeyRRSZSRNHVNNEPA-QFADGXAASA-N
MW510.61 g/mol
LogP4.29
Rot. Bonds7

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

3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid (PubChem CID 118169812) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
PubChem CID118169812
Molecular FormulaC27H30N2O6S
Molecular Weight510.61 g/mol
Exact Mass510.18
IUPAC Name3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCOc1cnc(C)c(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)c1
InChIInChI=1S/C27H30N2O6S/c1-17-9-10-20(24(13-27(30)31)23-12-22(34-4)14-28-19(23)3)11-21(17)16-29-15-18(2)35-25-7-5-6-8-26(25)36(29,32)33/h5-12,14,18,24H,13,15-16H2,1-4H3,(H,30,31)/t18-,24?/m1/s1
InChIKeyRRSZSRNHVNNEPA-QFADGXAASA-N
XLogP4.29
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid (CID 118169812) is 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid is COc1cnc(C)c(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)c1.
What is the InChIKey of 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?
The InChIKey is RRSZSRNHVNNEPA-QFADGXAASA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-17-9-10-20(24(13-27(30)31)23-12-22(34-4)14-28-19(23)3)11-21(17)16-29-15-18(2)35-25-7-5-6-8-26(25)36(29,32)33/h5-12,14,18,24H,13,15-16H2,1-4H3,(H,30,31)/t18-,24?/m1/s1.
What are the key properties of 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?
3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 510.61 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 118169812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).