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

C25H37N3O11 — CID 163694387

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

2-[carboxymethyl-[2-[[(2S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-3-(4-ethoxyphenyl)propyl]-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid (PubChem CID 163694387) has the molecular formula C25H37N3O11 and a molecular weight of 555.58 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[[(2S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-3-(4-ethoxyphenyl)propyl]-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[carboxymethyl-[2-[[(2S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-3-(4-ethoxyphenyl)propyl]-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 163694387
• Molecular Formula: C25H37N3O11
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.24
• IUPAC Name: 2-[carboxymethyl-[2-[[(2S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-3-(4-ethoxyphenyl)propyl]-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
• SMILES: CCOc1ccc(C[C@@H](CN(CCN(CC(=O)O)CC(=O)O)CC(=O)OC)N(CC(=O)O)CC(=O)OC)cc1
• InChI: InChI=1S/C25H37N3O11/c1-4-39-20-7-5-18(6-8-20)11-19(28(15-23(33)34)17-25(36)38-3)12-26(16-24(35)37-2)9-10-27(13-21(29)30)14-22(31)32/h5-8,19H,4,9-17H2,1-3H3,(H,29,30)(H,31,32)(H,33,34)/t19-/m0/s1
• InChIKey: JVRHHDMNCWAJRE-IBGZPJMESA-N
• XLogP: -0.50
• TPSA: 183.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[carboxymethyl-[2-[[(2S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-3-(4-ethoxyphenyl)propyl]-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid (CID 163694387) is 2-[carboxymethyl-[2-[[(2S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-3-(4-ethoxyphenyl)propyl]-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid.

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

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

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

The InChIKey is JVRHHDMNCWAJRE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H37N3O11/c1-4-39-20-7-5-18(6-8-20)11-19(28(15-23(33)34)17-25(36)38-3)12-26(16-24(35)37-2)9-10-27(13-21(29)30)14-22(31)32/h5-8,19H,4,9-17H2,1-3H3,(H,29,30)(H,31,32)(H,33,34)/t19-/m0/s1.

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

2-[carboxymethyl-[2-[[(2S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-3-(4-ethoxyphenyl)propyl]-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid has a molecular weight of 555.58 g/mol, XLogP of -0.50, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxymethyl-[2-[[(2S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-3-(4-ethoxyphenyl)propyl]-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 163694387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).