2-[2-aminoethyl-[1-carboxy-2-(2-phenylethoxy)ethyl]amino]-3-(2-phenylethoxy)propanoic acid

C24H32N2O6 — CID 57302863

IUPAC2-[2-aminoethyl-[1-carboxy-2-(2-phenylethoxy)ethyl]amino]-3-(2-phenylethoxy)propanoic acid
SMILESNCCN(C(COCCc1ccccc1)C(=O)O)C(COCCc1ccccc1)C(=O)O
InChIInChI=1S/C24H32N2O6/c25-13-14-26(21(23(27)28)17-31-15-11-19-7-3-1-4-8-19)22(24(29)30)18-32-16-12-20-9-5-2-6-10-20/h1-10,21-22H,11-18,25H2,(H,27,28)(H,29,30)
InChIKeyPXESRGKBBYSXDQ-UHFFFAOYSA-N
MW444.53 g/mol
LogP1.67
Rot. Bonds16

About 2-[2-aminoethyl-[1-carboxy-2-(2-phenylethoxy)ethyl]amino]-3-(2-phenylethoxy)propanoic acid

2-[2-aminoethyl-[1-carboxy-2-(2-phenylethoxy)ethyl]amino]-3-(2-phenylethoxy)propanoic acid (PubChem CID 57302863) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[2-aminoethyl-[1-carboxy-2-(2-phenylethoxy)ethyl]amino]-3-(2-phenylethoxy)propanoic acid.

Molecular Properties

Compound Name2-[2-aminoethyl-[1-carboxy-2-(2-phenylethoxy)ethyl]amino]-3-(2-phenylethoxy)propanoic acid
PubChem CID57302863
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Name2-[2-aminoethyl-[1-carboxy-2-(2-phenylethoxy)ethyl]amino]-3-(2-phenylethoxy)propanoic acid
SMILESNCCN(C(COCCc1ccccc1)C(=O)O)C(COCCc1ccccc1)C(=O)O
InChIInChI=1S/C24H32N2O6/c25-13-14-26(21(23(27)28)17-31-15-11-19-7-3-1-4-8-19)22(24(29)30)18-32-16-12-20-9-5-2-6-10-20/h1-10,21-22H,11-18,25H2,(H,27,28)(H,29,30)
InChIKeyPXESRGKBBYSXDQ-UHFFFAOYSA-N
XLogP1.67
TPSA122.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-aminoethyl-[1-carboxy-2-(2-phenylethoxy)ethyl]amino]-3-(2-phenylethoxy)propanoic acid?
The IUPAC name of 2-[2-aminoethyl-[1-carboxy-2-(2-phenylethoxy)ethyl]amino]-3-(2-phenylethoxy)propanoic acid (CID 57302863) is 2-[2-aminoethyl-[1-carboxy-2-(2-phenylethoxy)ethyl]amino]-3-(2-phenylethoxy)propanoic acid.
What is the SMILES notation for 2-[2-aminoethyl-[1-carboxy-2-(2-phenylethoxy)ethyl]amino]-3-(2-phenylethoxy)propanoic acid?
The canonical SMILES for 2-[2-aminoethyl-[1-carboxy-2-(2-phenylethoxy)ethyl]amino]-3-(2-phenylethoxy)propanoic acid is NCCN(C(COCCc1ccccc1)C(=O)O)C(COCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[2-aminoethyl-[1-carboxy-2-(2-phenylethoxy)ethyl]amino]-3-(2-phenylethoxy)propanoic acid?
The InChIKey is PXESRGKBBYSXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6/c25-13-14-26(21(23(27)28)17-31-15-11-19-7-3-1-4-8-19)22(24(29)30)18-32-16-12-20-9-5-2-6-10-20/h1-10,21-22H,11-18,25H2,(H,27,28)(H,29,30).
What are the key properties of 2-[2-aminoethyl-[1-carboxy-2-(2-phenylethoxy)ethyl]amino]-3-(2-phenylethoxy)propanoic acid?
2-[2-aminoethyl-[1-carboxy-2-(2-phenylethoxy)ethyl]amino]-3-(2-phenylethoxy)propanoic acid has a molecular weight of 444.53 g/mol, XLogP of 1.67, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminoethyl-[1-carboxy-2-(2-phenylethoxy)ethyl]amino]-3-(2-phenylethoxy)propanoic acid is sourced from PubChem (CID 57302863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).