3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride

C13H18ClNO4 — CID 162344784

IUPAC3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride
SMILESCOC(=O)CC(N)c1ccc(CCC(=O)O)cc1.Cl
InChIInChI=1S/C13H17NO4.ClH/c1-18-13(17)8-11(14)10-5-2-9(3-6-10)4-7-12(15)16;/h2-3,5-6,11H,4,7-8,14H2,1H3,(H,15,16);1H
InChIKeySKUGDWUBNRZJIP-UHFFFAOYSA-N
MW287.74 g/mol
LogP1.69
Rot. Bonds6

About 3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride

3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride (PubChem CID 162344784) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride
PubChem CID162344784
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride
SMILESCOC(=O)CC(N)c1ccc(CCC(=O)O)cc1.Cl
InChIInChI=1S/C13H17NO4.ClH/c1-18-13(17)8-11(14)10-5-2-9(3-6-10)4-7-12(15)16;/h2-3,5-6,11H,4,7-8,14H2,1H3,(H,15,16);1H
InChIKeySKUGDWUBNRZJIP-UHFFFAOYSA-N
XLogP1.69
TPSA89.62 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 ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate
CID 79018358
methyl (3R)-3-amino-3-[4-(methoxymethyl)phenyl]propanoate
CID 79013708
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249296
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
methyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate
CID 171242566
methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 171246532
methyl 3-[4-[amino(phenyl)methyl]phenyl]propanoate
CID 10635677
methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 171245659
methanesulfonic acid;methyl 3-amino-3-phenylpropanoate
CID 86623650

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride (CID 162344784) is 3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride is COC(=O)CC(N)c1ccc(CCC(=O)O)cc1.Cl.
What is the InChIKey of 3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride?
The InChIKey is SKUGDWUBNRZJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4.ClH/c1-18-13(17)8-11(14)10-5-2-9(3-6-10)4-7-12(15)16;/h2-3,5-6,11H,4,7-8,14H2,1H3,(H,15,16);1H.
What are the key properties of 3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride?
3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride has a molecular weight of 287.74 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 162344784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).