(2S)-2-[bis[2-[carboxymethyl-[(1R)-1-carboxy-2-phenylmethoxyethyl]amino]ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C37H45N3O13 — CID 59895616

About (2S)-2-[bis[2-[carboxymethyl-[(1R)-1-carboxy-2-phenylmethoxyethyl]amino]ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[bis[2-[carboxymethyl-[(1R)-1-carboxy-2-phenylmethoxyethyl]amino]ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 59895616) has the molecular formula C37H45N3O13 and a molecular weight of 739.78 g/mol. Its IUPAC name is (2S)-2-[bis[2-[carboxymethyl-[(1R)-1-carboxy-2-phenylmethoxyethyl]amino]ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[bis[2-[carboxymethyl-[(1R)-1-carboxy-2-phenylmethoxyethyl]amino]ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 59895616
• Molecular Formula: C37H45N3O13
• Molecular Weight: 739.78 g/mol
• Exact Mass: 739.30
• IUPAC Name: (2S)-2-[bis[2-[carboxymethyl-[(1R)-1-carboxy-2-phenylmethoxyethyl]amino]ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: O=C(O)CN(CCN(CCN(CC(=O)O)[C@H](COCc1ccccc1)C(=O)O)[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H](COCc1ccccc1)C(=O)O
• InChI: InChI=1S/C37H45N3O13/c41-29-13-11-26(12-14-29)19-30(35(46)47)38(15-17-39(20-33(42)43)31(36(48)49)24-52-22-27-7-3-1-4-8-27)16-18-40(21-34(44)45)32(37(50)51)25-53-23-28-9-5-2-6-10-28/h1-14,30-32,41H,15-25H2,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t30-,31+,32+/m0/s1
• InChIKey: XMWGYDJBYALLJS-DCMFLLSESA-N
• XLogP: 1.80
• TPSA: 234.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.78
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis[2-[carboxymethyl-[(1R)-1-carboxy-2-phenylmethoxyethyl]amino]ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[bis[2-[carboxymethyl-[(1R)-1-carboxy-2-phenylmethoxyethyl]amino]ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 59895616) is (2S)-2-[bis[2-[carboxymethyl-[(1R)-1-carboxy-2-phenylmethoxyethyl]amino]ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[bis[2-[carboxymethyl-[(1R)-1-carboxy-2-phenylmethoxyethyl]amino]ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[bis[2-[carboxymethyl-[(1R)-1-carboxy-2-phenylmethoxyethyl]amino]ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(O)CN(CCN(CCN(CC(=O)O)[C@H](COCc1ccccc1)C(=O)O)[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H](COCc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[bis[2-[carboxymethyl-[(1R)-1-carboxy-2-phenylmethoxyethyl]amino]ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is XMWGYDJBYALLJS-DCMFLLSESA-N. The full InChI is InChI=1S/C37H45N3O13/c41-29-13-11-26(12-14-29)19-30(35(46)47)38(15-17-39(20-33(42)43)31(36(48)49)24-52-22-27-7-3-1-4-8-27)16-18-40(21-34(44)45)32(37(50)51)25-53-23-28-9-5-2-6-10-28/h1-14,30-32,41H,15-25H2,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t30-,31+,32+/m0/s1.

What are the key properties of (2S)-2-[bis[2-[carboxymethyl-[(1R)-1-carboxy-2-phenylmethoxyethyl]amino]ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[bis[2-[carboxymethyl-[(1R)-1-carboxy-2-phenylmethoxyethyl]amino]ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 739.78 g/mol, XLogP of 1.80, 26 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[bis[2-[carboxymethyl-[(1R)-1-carboxy-2-phenylmethoxyethyl]amino]ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 59895616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).