2-[3-(3-chlorophenoxy)propanoyl-ethylamino]-2-methylpropanoic acid

C15H20ClNO4 — CID 62817704

IUPAC2-[3-(3-chlorophenoxy)propanoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)CCOc1cccc(Cl)c1)C(C)(C)C(=O)O
InChIInChI=1S/C15H20ClNO4/c1-4-17(15(2,3)14(19)20)13(18)8-9-21-12-7-5-6-11(16)10-12/h5-7,10H,4,8-9H2,1-3H3,(H,19,20)
InChIKeyNTDFGIABAYCBDP-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.82
Rot. Bonds7

About 2-[3-(3-chlorophenoxy)propanoyl-ethylamino]-2-methylpropanoic acid

2-[3-(3-chlorophenoxy)propanoyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62817704) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 2-[3-(3-chlorophenoxy)propanoyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(3-chlorophenoxy)propanoyl-ethylamino]-2-methylpropanoic acid
PubChem CID62817704
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name2-[3-(3-chlorophenoxy)propanoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)CCOc1cccc(Cl)c1)C(C)(C)C(=O)O
InChIInChI=1S/C15H20ClNO4/c1-4-17(15(2,3)14(19)20)13(18)8-9-21-12-7-5-6-11(16)10-12/h5-7,10H,4,8-9H2,1-3H3,(H,19,20)
InChIKeyNTDFGIABAYCBDP-UHFFFAOYSA-N
XLogP2.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(3-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid
CID 62817951
CID 131885829
CID 131885829
2-methyl-2-[methyl-[3-(3-methylphenoxy)propanoyl]amino]propanoic acid
CID 62819149
methyl 3-(3-chlorophenoxy)propanoate
CID 28940074
3-(3-chlorophenoxy)propanamide
CID 23512799
4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid
CID 119134826
5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid
CID 60954113
5-(3-chlorophenoxy)pentan-2-one
CID 62030286
3-amino-N-[3-(3-chlorophenoxy)propyl]-N-methylpropanamide;hydrochloride
CID 119298305
3-(3-chlorophenoxy)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 103857303
1-[2-(3-chlorophenoxy)ethyl-ethylamino]-2-methylpropan-2-ol
CID 79389653
N-[3-(3-chlorophenoxy)propyl]-2-(cyclopropylmethylamino)-N-methylacetamide
CID 119739733

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenoxy)propanoyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-(3-chlorophenoxy)propanoyl-ethylamino]-2-methylpropanoic acid (CID 62817704) is 2-[3-(3-chlorophenoxy)propanoyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(3-chlorophenoxy)propanoyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(3-chlorophenoxy)propanoyl-ethylamino]-2-methylpropanoic acid is CCN(C(=O)CCOc1cccc(Cl)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[3-(3-chlorophenoxy)propanoyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is NTDFGIABAYCBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-4-17(15(2,3)14(19)20)13(18)8-9-21-12-7-5-6-11(16)10-12/h5-7,10H,4,8-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[3-(3-chlorophenoxy)propanoyl-ethylamino]-2-methylpropanoic acid?
2-[3-(3-chlorophenoxy)propanoyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenoxy)propanoyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62817704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).