3-[cyclopropylmethyl-[[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

C30H35N3O7 — CID 90014688

About 3-[cyclopropylmethyl-[[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-[cyclopropylmethyl-[[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 90014688) has the molecular formula C30H35N3O7 and a molecular weight of 549.62 g/mol. Its IUPAC name is 3-[cyclopropylmethyl-[[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 Name: 3-[cyclopropylmethyl-[[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: 90014688
• Molecular Formula: C30H35N3O7
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.25
• IUPAC Name: 3-[cyclopropylmethyl-[[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
• SMILES: COc1cc(CN(CC2CC2)C(CC(=O)O)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O
• InChI: InChI=1S/C30H35N3O7/c1-31-11-9-28(34)33(30(31)37)12-14-40-26-7-5-21(15-27(26)38-2)19-32(18-20-3-4-20)24(17-29(35)36)22-6-8-25-23(16-22)10-13-39-25/h5-9,11,15-16,20,24H,3-4,10,12-14,17-19H2,1-2H3,(H,35,36)
• InChIKey: WTAHTUGESFTJSD-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 112.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl-[[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-[cyclopropylmethyl-[[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 90014688) is 3-[cyclopropylmethyl-[[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-[cyclopropylmethyl-[[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-[cyclopropylmethyl-[[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 COc1cc(CN(CC2CC2)C(CC(=O)O)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O.

What is the InChIKey of 3-[cyclopropylmethyl-[[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 WTAHTUGESFTJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O7/c1-31-11-9-28(34)33(30(31)37)12-14-40-26-7-5-21(15-27(26)38-2)19-32(18-20-3-4-20)24(17-29(35)36)22-6-8-25-23(16-22)10-13-39-25/h5-9,11,15-16,20,24H,3-4,10,12-14,17-19H2,1-2H3,(H,35,36).

What are the key properties of 3-[cyclopropylmethyl-[[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-[cyclopropylmethyl-[[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 549.62 g/mol, XLogP of 3.00, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclopropylmethyl-[[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 90014688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).