2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid

C11H15ClN2O3 — CID 115240654

IUPAC2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
SMILESCOc1ccc(Cl)cc1CNCC(N)C(=O)O
InChIInChI=1S/C11H15ClN2O3/c1-17-10-3-2-8(12)4-7(10)5-14-6-9(13)11(15)16/h2-4,9,14H,5-6,13H2,1H3,(H,15,16)
InChIKeyRKEZGYALPCFQEO-UHFFFAOYSA-N
MW258.70 g/mol
LogP0.85
Rot. Bonds6

About 2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid

2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid (PubChem CID 115240654) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
PubChem CID115240654
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
SMILESCOc1ccc(Cl)cc1CNCC(N)C(=O)O
InChIInChI=1S/C11H15ClN2O3/c1-17-10-3-2-8(12)4-7(10)5-14-6-9(13)11(15)16/h2-4,9,14H,5-6,13H2,1H3,(H,15,16)
InChIKeyRKEZGYALPCFQEO-UHFFFAOYSA-N
XLogP0.85
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid
CID 115240648
2-amino-3-[(2-methoxy-5-propan-2-ylphenyl)methylamino]propanoic acid
CID 115240663
2-amino-3-[(5-ethyl-2-methoxyphenyl)methylamino]propanoic acid
CID 115240677
2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid
CID 115240667
(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857
2-amino-3-[(3-ethyl-4-methoxyphenyl)methylamino]propanoic acid
CID 115240676
(2S)-2-amino-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119296049
2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid
CID 64583436
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904397
N-[(5-chloro-2-methoxyphenyl)methyl]-2-phenylpropan-1-amine
CID 60695260
4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid
CID 4723343
(2R)-2-amino-3-(4-chloro-2-methoxyphenyl)propanoic acid
CID 96802774

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid?
The IUPAC name of 2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid (CID 115240654) is 2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for 2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for 2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid is COc1ccc(Cl)cc1CNCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid?
The InChIKey is RKEZGYALPCFQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-17-10-3-2-8(12)4-7(10)5-14-6-9(13)11(15)16/h2-4,9,14H,5-6,13H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid?
2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid has a molecular weight of 258.70 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 115240654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).