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

C21H29N3O11 — CID 163320783

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

2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid (PubChem CID 163320783) has the molecular formula C21H29N3O11 and a molecular weight of 499.47 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid
• PubChem CID: 163320783
• Molecular Formula: C21H29N3O11
• Molecular Weight: 499.47 g/mol
• Exact Mass: 499.18
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid
• SMILES: O=C(O)CN(CCN(CC(=O)O)C[C@H](Cc1ccc(O)cc1)N(CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C21H29N3O11/c25-16-3-1-14(2-4-16)7-15(24(12-20(32)33)13-21(34)35)8-22(9-17(26)27)5-6-23(10-18(28)29)11-19(30)31/h1-4,15,25H,5-13H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)/t15-/m0/s1
• InChIKey: NCANHCOUVKCODY-HNNXBMFYSA-N
• XLogP: -1.37
• TPSA: 216.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.47
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid (CID 163320783) is 2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid.

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

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)C[C@H](Cc1ccc(O)cc1)N(CC(=O)O)CC(=O)O)CC(=O)O.

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

The InChIKey is NCANHCOUVKCODY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29N3O11/c25-16-3-1-14(2-4-16)7-15(24(12-20(32)33)13-21(34)35)8-22(9-17(26)27)5-6-23(10-18(28)29)11-19(30)31/h1-4,15,25H,5-13H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)/t15-/m0/s1.

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

2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid has a molecular weight of 499.47 g/mol, XLogP of -1.37, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid is sourced from PubChem (CID 163320783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).