2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid

C24H35N3O11 — CID 146536191

About 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid

2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid (PubChem CID 146536191) has the molecular formula C24H35N3O11 and a molecular weight of 541.55 g/mol. Its IUPAC name is 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 146536191
• Molecular Formula: C24H35N3O11
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.23
• IUPAC Name: 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
• SMILES: CCOc1ccc(C[C@@H](CN(CCN(CC(=O)O)CC(=O)OC)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1
• InChI: InChI=1S/C24H35N3O11/c1-3-38-19-6-4-17(5-7-19)10-18(27(14-22(32)33)15-23(34)35)11-25(12-20(28)29)8-9-26(13-21(30)31)16-24(36)37-2/h4-7,18H,3,8-16H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)/t18-/m0/s1
• InChIKey: FFAZNDQOUXEZHH-SFHVURJKSA-N
• XLogP: -0.59
• TPSA: 194.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid (CID 146536191) is 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid is CCOc1ccc(C[C@@H](CN(CCN(CC(=O)O)CC(=O)OC)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1.

What is the InChIKey of 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid?

The InChIKey is FFAZNDQOUXEZHH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H35N3O11/c1-3-38-19-6-4-17(5-7-19)10-18(27(14-22(32)33)15-23(34)35)11-25(12-20(28)29)8-9-26(13-21(30)31)16-24(36)37-2/h4-7,18H,3,8-16H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)/t18-/m0/s1.

What are the key properties of 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid?

2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid has a molecular weight of 541.55 g/mol, XLogP of -0.59, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 146536191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).