3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid

C30H37N3O7 — CID 90014694

IUPAC3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
SMILESCCCCN(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(OC)c1)C(CC(=O)O)c1ccc2c(c1)CCO2
InChIInChI=1S/C30H37N3O7/c1-4-5-12-32(24(19-29(35)36)22-7-9-25-23(18-22)11-15-39-25)20-21-6-8-26(27(17-21)38-3)40-16-14-33-28(34)10-13-31(2)30(33)37/h6-10,13,17-18,24H,4-5,11-12,14-16,19-20H2,1-3H3,(H,35,36)
InChIKeyIKSIQQMWYSWFTD-UHFFFAOYSA-N
MW551.64 g/mol
LogP3.39
Rot. Bonds14

About 3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid

3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid (PubChem CID 90014694) has the molecular formula C30H37N3O7 and a molecular weight of 551.64 g/mol. Its IUPAC name is 3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
PubChem CID90014694
Molecular FormulaC30H37N3O7
Molecular Weight551.64 g/mol
Exact Mass551.26
IUPAC Name3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
SMILESCCCCN(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(OC)c1)C(CC(=O)O)c1ccc2c(c1)CCO2
InChIInChI=1S/C30H37N3O7/c1-4-5-12-32(24(19-29(35)36)22-7-9-25-23(18-22)11-15-39-25)20-21-6-8-26(27(17-21)38-3)40-16-14-33-28(34)10-13-31(2)30(33)37/h6-10,13,17-18,24H,4-5,11-12,14-16,19-20H2,1-3H3,(H,35,36)
InChIKeyIKSIQQMWYSWFTD-UHFFFAOYSA-N
XLogP3.39
TPSA112.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
The IUPAC name of 3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid (CID 90014694) is 3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid.
What is the SMILES notation for 3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
The canonical SMILES for 3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid is CCCCN(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(OC)c1)C(CC(=O)O)c1ccc2c(c1)CCO2.
What is the InChIKey of 3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
The InChIKey is IKSIQQMWYSWFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O7/c1-4-5-12-32(24(19-29(35)36)22-7-9-25-23(18-22)11-15-39-25)20-21-6-8-26(27(17-21)38-3)40-16-14-33-28(34)10-13-31(2)30(33)37/h6-10,13,17-18,24H,4-5,11-12,14-16,19-20H2,1-3H3,(H,35,36).
What are the key properties of 3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid has a molecular weight of 551.64 g/mol, XLogP of 3.39, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid is sourced from PubChem (CID 90014694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).