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

C13H18ClNO3 — CID 117432171

IUPAC3-amino-3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid
SMILESCOc1cc(Cl)cc(C(N)CC(=O)O)c1C(C)C
InChIInChI=1S/C13H18ClNO3/c1-7(2)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)
InChIKeyNKNFWOLIOVRWGS-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.95
Rot. Bonds5

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

3-amino-3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid (PubChem CID 117432171) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 3-amino-3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid
PubChem CID117432171
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name3-amino-3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid
SMILESCOc1cc(Cl)cc(C(N)CC(=O)O)c1C(C)C
InChIInChI=1S/C13H18ClNO3/c1-7(2)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)
InChIKeyNKNFWOLIOVRWGS-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-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117366506
3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid
CID 117464423
3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid
CID 84802119
3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid
CID 117395312
3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid
CID 117467974
3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid
CID 117403338
3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)butanal
CID 117390184
2-amino-1-(5-chloro-3-methoxy-2-propan-2-ylphenyl)ethanone
CID 84702895
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid
CID 117350559
3-amino-3-(3-chloro-5-methoxyphenyl)propanoic acid;hydrochloride
CID 122714136
3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
CID 117437002

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid (CID 117432171) is 3-amino-3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid is COc1cc(Cl)cc(C(N)CC(=O)O)c1C(C)C.
What is the InChIKey of 3-amino-3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid?
The InChIKey is NKNFWOLIOVRWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-7(2)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-ylphenyl)propanoic acid?
3-amino-3-(5-chloro-3-methoxy-2-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-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 117432171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).