2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine

C22H29Br2ClN2O3 — CID 10166641

IUPAC2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.NC(Cc1cc(Br)c(OCc2cccc(Cl)c2)c(Br)c1)C(=O)O
InChIInChI=1S/C16H14Br2ClNO3.C6H15N/c17-12-5-10(7-14(20)16(21)22)6-13(18)15(12)23-8-9-2-1-3-11(19)4-9;1-4-7(5-2)6-3/h1-6,14H,7-8,20H2,(H,21,22);4-6H2,1-3H3
InChIKeyMNZKZIQSTGASMK-UHFFFAOYSA-N
MW564.75 g/mol
LogP5.75
Rot. Bonds9

About 2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine

2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine (PubChem CID 10166641) has the molecular formula C22H29Br2ClN2O3 and a molecular weight of 564.75 g/mol. Its IUPAC name is 2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine
PubChem CID10166641
Molecular FormulaC22H29Br2ClN2O3
Molecular Weight564.75 g/mol
Exact Mass562.02
IUPAC Name2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.NC(Cc1cc(Br)c(OCc2cccc(Cl)c2)c(Br)c1)C(=O)O
InChIInChI=1S/C16H14Br2ClNO3.C6H15N/c17-12-5-10(7-14(20)16(21)22)6-13(18)15(12)23-8-9-2-1-3-11(19)4-9;1-4-7(5-2)6-3/h1-6,14H,7-8,20H2,(H,21,22);4-6H2,1-3H3
InChIKeyMNZKZIQSTGASMK-UHFFFAOYSA-N
XLogP5.75
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine with MolForge

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Related Compounds

2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoate;triethylazanium
CID 69199554
3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
CID 23648095
(2S)-2-amino-3-[4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;1-(4-aminophenyl)ethanone
CID 70092414
(2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid
CID 71395160
(E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209665
3,5-dibromo-4-[(3-chlorophenyl)methoxy]benzaldehyde
CID 4770151
2-amino-3-phenylpropanoic acid;chlorobenzene
CID 174438338
2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]-3,5-diiodophenyl]propanoic acid
CID 22035602
2-amino-3-(3-bromo-4-methoxy-5-methylphenyl)propanoic acid
CID 117464888
3-[3,5-dibromo-4-(naphthalen-2-ylmethoxy)phenyl]-2-hydroxypropanoic acid
CID 10116680
(2S)-2-amino-2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]acetic acid
CID 66513682
2-amino-3-(3,5-dichlorophenyl)propanoic acid;hydrochloride
CID 11380226

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine?
The IUPAC name of 2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine (CID 10166641) is 2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine.
What is the SMILES notation for 2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine?
The canonical SMILES for 2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine is CCN(CC)CC.NC(Cc1cc(Br)c(OCc2cccc(Cl)c2)c(Br)c1)C(=O)O.
What is the InChIKey of 2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine?
The InChIKey is MNZKZIQSTGASMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2ClNO3.C6H15N/c17-12-5-10(7-14(20)16(21)22)6-13(18)15(12)23-8-9-2-1-3-11(19)4-9;1-4-7(5-2)6-3/h1-6,14H,7-8,20H2,(H,21,22);4-6H2,1-3H3.
What are the key properties of 2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine?
2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine has a molecular weight of 564.75 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine is sourced from PubChem (CID 10166641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).