3-[[4-[2-(1,3-diazinan-1-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoic acid

C22H28N4O5 — CID 91539017

IUPAC3-[[4-[2-(1,3-diazinan-1-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(OCCNN2CCCNC2)cc1O)c1ccccc1
InChIInChI=1S/C22H28N4O5/c27-20-13-17(31-12-10-24-26-11-4-9-23-15-26)7-8-18(20)22(30)25-19(14-21(28)29)16-5-2-1-3-6-16/h1-3,5-8,13,19,23-24,27H,4,9-12,14-15H2,(H,25,30)(H,28,29)
InChIKeyRKNQRZGVFXEQJU-UHFFFAOYSA-N
MW428.49 g/mol
LogP1.47
Rot. Bonds10

About 3-[[4-[2-(1,3-diazinan-1-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoic acid

3-[[4-[2-(1,3-diazinan-1-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoic acid (PubChem CID 91539017) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[[4-[2-(1,3-diazinan-1-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(1,3-diazinan-1-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoic acid
PubChem CID91539017
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name3-[[4-[2-(1,3-diazinan-1-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(OCCNN2CCCNC2)cc1O)c1ccccc1
InChIInChI=1S/C22H28N4O5/c27-20-13-17(31-12-10-24-26-11-4-9-23-15-26)7-8-18(20)22(30)25-19(14-21(28)29)16-5-2-1-3-6-16/h1-3,5-8,13,19,23-24,27H,4,9-12,14-15H2,(H,25,30)(H,28,29)
InChIKeyRKNQRZGVFXEQJU-UHFFFAOYSA-N
XLogP1.47
TPSA123.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 3-[[4-[2-(1,3-diazinan-1-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[4-[2-(1,3-diazinan-1-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoic acid (CID 91539017) is 3-[[4-[2-(1,3-diazinan-1-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[4-[2-(1,3-diazinan-1-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[4-[2-(1,3-diazinan-1-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoic acid is O=C(O)CC(NC(=O)c1ccc(OCCNN2CCCNC2)cc1O)c1ccccc1.
What is the InChIKey of 3-[[4-[2-(1,3-diazinan-1-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is RKNQRZGVFXEQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c27-20-13-17(31-12-10-24-26-11-4-9-23-15-26)7-8-18(20)22(30)25-19(14-21(28)29)16-5-2-1-3-6-16/h1-3,5-8,13,19,23-24,27H,4,9-12,14-15H2,(H,25,30)(H,28,29).
What are the key properties of 3-[[4-[2-(1,3-diazinan-1-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoic acid?
3-[[4-[2-(1,3-diazinan-1-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 428.49 g/mol, XLogP of 1.47, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(1,3-diazinan-1-ylamino)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 91539017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).