3-[3-(2,3-dichlorophenoxy)propanoyl-(oxan-4-yl)amino]propanoic acid

C17H21Cl2NO5 — CID 154750558

IUPAC3-[3-(2,3-dichlorophenoxy)propanoyl-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)CCOc1cccc(Cl)c1Cl)C1CCOCC1
InChIInChI=1S/C17H21Cl2NO5/c18-13-2-1-3-14(17(13)19)25-11-7-15(21)20(8-4-16(22)23)12-5-9-24-10-6-12/h1-3,12H,4-11H2,(H,22,23)
InChIKeyQBFBHEBDKMDVOV-UHFFFAOYSA-N
MW390.26 g/mol
LogP3.24
Rot. Bonds8

About 3-[3-(2,3-dichlorophenoxy)propanoyl-(oxan-4-yl)amino]propanoic acid

3-[3-(2,3-dichlorophenoxy)propanoyl-(oxan-4-yl)amino]propanoic acid (PubChem CID 154750558) has the molecular formula C17H21Cl2NO5 and a molecular weight of 390.26 g/mol. Its IUPAC name is 3-[3-(2,3-dichlorophenoxy)propanoyl-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,3-dichlorophenoxy)propanoyl-(oxan-4-yl)amino]propanoic acid
PubChem CID154750558
Molecular FormulaC17H21Cl2NO5
Molecular Weight390.26 g/mol
Exact Mass389.08
IUPAC Name3-[3-(2,3-dichlorophenoxy)propanoyl-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)CCOc1cccc(Cl)c1Cl)C1CCOCC1
InChIInChI=1S/C17H21Cl2NO5/c18-13-2-1-3-14(17(13)19)25-11-7-15(21)20(8-4-16(22)23)12-5-9-24-10-6-12/h1-3,12H,4-11H2,(H,22,23)
InChIKeyQBFBHEBDKMDVOV-UHFFFAOYSA-N
XLogP3.24
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2,4-dichlorophenoxy)propanoyl-(oxan-4-yl)amino]propanoic acid
CID 154750562
3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid
CID 119212252
2-[3-(2-chlorophenoxy)propanoyl-cyclopropylamino]acetic acid
CID 60826398
3-(2-chlorophenoxy)-N-cyclopropyl-N-(2-hydroxyethyl)propanamide
CID 43576626
4-(2,3-dichlorophenoxy)-N-piperidin-4-yl-N-propylbutanamide;hydrochloride
CID 119825419
3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
CID 60988513
2-[2-(2,3-dichlorophenoxy)ethylamino]acetic acid
CID 94694082
3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146334
3-(2,3-dichlorophenoxy)-N-[(2-hydroxycyclopentyl)methyl]propanamide
CID 111471477
3-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid
CID 125150239
3-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 119212364
3-[[(2R)-2-(2-cyanophenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid
CID 125151991

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dichlorophenoxy)propanoyl-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[3-(2,3-dichlorophenoxy)propanoyl-(oxan-4-yl)amino]propanoic acid (CID 154750558) is 3-[3-(2,3-dichlorophenoxy)propanoyl-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[3-(2,3-dichlorophenoxy)propanoyl-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[3-(2,3-dichlorophenoxy)propanoyl-(oxan-4-yl)amino]propanoic acid is O=C(O)CCN(C(=O)CCOc1cccc(Cl)c1Cl)C1CCOCC1.
What is the InChIKey of 3-[3-(2,3-dichlorophenoxy)propanoyl-(oxan-4-yl)amino]propanoic acid?
The InChIKey is QBFBHEBDKMDVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2NO5/c18-13-2-1-3-14(17(13)19)25-11-7-15(21)20(8-4-16(22)23)12-5-9-24-10-6-12/h1-3,12H,4-11H2,(H,22,23).
What are the key properties of 3-[3-(2,3-dichlorophenoxy)propanoyl-(oxan-4-yl)amino]propanoic acid?
3-[3-(2,3-dichlorophenoxy)propanoyl-(oxan-4-yl)amino]propanoic acid has a molecular weight of 390.26 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dichlorophenoxy)propanoyl-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 154750558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).