(2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine

C39H39NO11S — CID 68591919

About (2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine

(2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine (PubChem CID 68591919) has the molecular formula C39H39NO11S and a molecular weight of 729.80 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

• Compound Name: (2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
• PubChem CID: 68591919
• Molecular Formula: C39H39NO11S
• Molecular Weight: 729.80 g/mol
• Exact Mass: 729.22
• IUPAC Name: (2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
• SMILES: CN(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1.COc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC)cc2)C(=O)O)cc1
• InChI: InChI=1S/C20H18O10.C19H21NOS/c1-27-13-7-3-11(4-8-13)19(25)29-15(17(21)22)16(18(23)24)30-20(26)12-5-9-14(28-2)10-6-12;1-20(2)13-12-18(19-11-6-14-22-19)21-17-10-5-8-15-7-3-4-9-16(15)17/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);3-11,14,18H,12-13H2,1-2H3/t15-,16-;18-/m10/s1
• InChIKey: PLIHCWDVCKQYBA-HLZRHXKISA-N
• XLogP: 6.60
• TPSA: 158.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.80
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine?

The IUPAC name of (2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine (CID 68591919) is (2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine.

What is the SMILES notation for (2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine?

The canonical SMILES for (2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine is CN(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1.COc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC)cc2)C(=O)O)cc1.

What is the InChIKey of (2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine?

The InChIKey is PLIHCWDVCKQYBA-HLZRHXKISA-N. The full InChI is InChI=1S/C20H18O10.C19H21NOS/c1-27-13-7-3-11(4-8-13)19(25)29-15(17(21)22)16(18(23)24)30-20(26)12-5-9-14(28-2)10-6-12;1-20(2)13-12-18(19-11-6-14-22-19)21-17-10-5-8-15-7-3-4-9-16(15)17/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);3-11,14,18H,12-13H2,1-2H3/t15-,16-;18-/m10/s1.

What are the key properties of (2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine?

(2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine has a molecular weight of 729.80 g/mol, XLogP of 6.60, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 68591919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).