3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid

C13H18ClNO3 — CID 117432170

IUPAC3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid
SMILESCOc1c(Cl)cc(C(N)CC(=O)O)cc1C(C)C
InChIInChI=1S/C13H18ClNO3/c1-7(2)9-4-8(11(15)6-12(16)17)5-10(14)13(9)18-3/h4-5,7,11H,6,15H2,1-3H3,(H,16,17)
InChIKeyICPZUHFOMRFWRG-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.95
Rot. Bonds5

About 3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid

3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid (PubChem CID 117432170) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid
PubChem CID117432170
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid
SMILESCOc1c(Cl)cc(C(N)CC(=O)O)cc1C(C)C
InChIInChI=1S/C13H18ClNO3/c1-7(2)9-4-8(11(15)6-12(16)17)5-10(14)13(9)18-3/h4-5,7,11H,6,15H2,1-3H3,(H,16,17)
InChIKeyICPZUHFOMRFWRG-UHFFFAOYSA-N
XLogP2.95
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid
CID 170872581
4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 117460388
3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
3-amino-3-(3-chloro-5-methoxyphenyl)propanoic acid;hydrochloride
CID 122714136
3-chloro-4-methoxy-5-propan-2-ylbenzoic acid
CID 117329554
3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117445111
3-amino-3-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid
CID 117408979
3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid
CID 117418255
3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 155888018
(3S)-3-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid
CID 90880382
3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117464426
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanol
CID 84692296

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid (CID 117432170) is 3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid is COc1c(Cl)cc(C(N)CC(=O)O)cc1C(C)C.
What is the InChIKey of 3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid?
The InChIKey is ICPZUHFOMRFWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-7(2)9-4-8(11(15)6-12(16)17)5-10(14)13(9)18-3/h4-5,7,11H,6,15H2,1-3H3,(H,16,17).
What are the key properties of 3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid?
3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid has a molecular weight of 271.74 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 117432170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).