4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid

C14H20ClNO4 — CID 117485873

IUPAC4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid
SMILESCOc1cc(C(N)CCC(=O)O)c(Cl)cc1OC(C)C
InChIInChI=1S/C14H20ClNO4/c1-8(2)20-13-7-10(15)9(6-12(13)19-3)11(16)4-5-14(17)18/h6-8,11H,4-5,16H2,1-3H3,(H,17,18)
InChIKeyOFGNRELCJGEOBX-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.00
Rot. Bonds7

About 4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid

4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid (PubChem CID 117485873) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is 4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid
PubChem CID117485873
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Name4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid
SMILESCOc1cc(C(N)CCC(=O)O)c(Cl)cc1OC(C)C
InChIInChI=1S/C14H20ClNO4/c1-8(2)20-13-7-10(15)9(6-12(13)19-3)11(16)4-5-14(17)18/h6-8,11H,4-5,16H2,1-3H3,(H,17,18)
InChIKeyOFGNRELCJGEOBX-UHFFFAOYSA-N
XLogP3.00
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid
CID 43447011
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
4-amino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403332
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-amino-4-(4-chloro-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403327
3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 117434580
4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid
CID 117467139
ethyl 5-amino-5-(2-chloro-4,5-dimethoxyphenyl)pentanoate
CID 60860837
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117488968
4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112511871
4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 117460388

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid (CID 117485873) is 4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid is COc1cc(C(N)CCC(=O)O)c(Cl)cc1OC(C)C.
What is the InChIKey of 4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid?
The InChIKey is OFGNRELCJGEOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4/c1-8(2)20-13-7-10(15)9(6-12(13)19-3)11(16)4-5-14(17)18/h6-8,11H,4-5,16H2,1-3H3,(H,17,18).
What are the key properties of 4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid?
4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid has a molecular weight of 301.77 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid is sourced from PubChem (CID 117485873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).