3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid

C13H18ClNO4 — CID 117464423

IUPAC3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid
SMILESCOc1cc(Cl)cc(C(N)CC(=O)O)c1OC(C)C
InChIInChI=1S/C13H18ClNO4/c1-7(2)19-13-9(10(15)6-12(16)17)4-8(14)5-11(13)18-3/h4-5,7,10H,6,15H2,1-3H3,(H,16,17)
InChIKeyBBDWHZCWZWUQOI-UHFFFAOYSA-N
MW287.74 g/mol
LogP2.61
Rot. Bonds6

About 3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid

3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid (PubChem CID 117464423) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid
PubChem CID117464423
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid
SMILESCOc1cc(Cl)cc(C(N)CC(=O)O)c1OC(C)C
InChIInChI=1S/C13H18ClNO4/c1-7(2)19-13-9(10(15)6-12(16)17)4-8(14)5-11(13)18-3/h4-5,7,10H,6,15H2,1-3H3,(H,16,17)
InChIKeyBBDWHZCWZWUQOI-UHFFFAOYSA-N
XLogP2.61
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid
CID 117432171
3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117366506
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117464426
3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid
CID 84802119
3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
CID 117437002
3-amino-3-(5-chloro-2,3-dimethoxy-6-methylphenyl)propanoic acid
CID 117437001
3-amino-3-(2-methoxy-6-propan-2-yloxyphenyl)propanoic acid
CID 117385813
3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid
CID 117467974
3-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]propanoic acid
CID 170872496
3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid
CID 170872581
(1R)-1-(5-chloro-2,3-dimethoxyphenyl)ethane-1,2-diamine
CID 66518018

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid (CID 117464423) is 3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid is COc1cc(Cl)cc(C(N)CC(=O)O)c1OC(C)C.
What is the InChIKey of 3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is BBDWHZCWZWUQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-7(2)19-13-9(10(15)6-12(16)17)4-8(14)5-11(13)18-3/h4-5,7,10H,6,15H2,1-3H3,(H,16,17).
What are the key properties of 3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid?
3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 287.74 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 117464423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).