2-[ethyl-[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid

C28H48N2O3 — CID 20525844

IUPAC2-[ethyl-[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(CC(=O)N(CC)CC(=O)O)cc1
InChIInChI=1S/C28H48N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-26-20-18-25(19-21-26)23-27(31)30(4-2)24-28(32)33/h18-21,29H,3-17,22-24H2,1-2H3,(H,32,33)
InChIKeyRCLFFBZLQCXRHM-UHFFFAOYSA-N
MW460.70 g/mol
LogP7.06
Rot. Bonds21

About 2-[ethyl-[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid

2-[ethyl-[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid (PubChem CID 20525844) has the molecular formula C28H48N2O3 and a molecular weight of 460.70 g/mol. Its IUPAC name is 2-[ethyl-[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid
PubChem CID20525844
Molecular FormulaC28H48N2O3
Molecular Weight460.70 g/mol
Exact Mass460.37
IUPAC Name2-[ethyl-[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(CC(=O)N(CC)CC(=O)O)cc1
InChIInChI=1S/C28H48N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-26-20-18-25(19-21-26)23-27(31)30(4-2)24-28(32)33/h18-21,29H,3-17,22-24H2,1-2H3,(H,32,33)
InChIKeyRCLFFBZLQCXRHM-UHFFFAOYSA-N
XLogP7.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[ethyl-[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid (CID 20525844) is 2-[ethyl-[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid is CCCCCCCCCCCCCCCCNc1ccc(CC(=O)N(CC)CC(=O)O)cc1.
What is the InChIKey of 2-[ethyl-[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid?
The InChIKey is RCLFFBZLQCXRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-26-20-18-25(19-21-26)23-27(31)30(4-2)24-28(32)33/h18-21,29H,3-17,22-24H2,1-2H3,(H,32,33).
What are the key properties of 2-[ethyl-[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid?
2-[ethyl-[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid has a molecular weight of 460.70 g/mol, XLogP of 7.06, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-[4-(hexadecylamino)phenyl]acetyl]amino]acetic acid is sourced from PubChem (CID 20525844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).