3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid

C14H21NO3 — CID 60833930

IUPAC3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
SMILESCOc1ccccc1CN(CCC(=O)O)C(C)C
InChIInChI=1S/C14H21NO3/c1-11(2)15(9-8-14(16)17)10-12-6-4-5-7-13(12)18-3/h4-7,11H,8-10H2,1-3H3,(H,16,17)
InChIKeyGXPCXHILNDSVFX-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.38
Rot. Bonds7

About 3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid

3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid (PubChem CID 60833930) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
PubChem CID60833930
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
SMILESCOc1ccccc1CN(CCC(=O)O)C(C)C
InChIInChI=1S/C14H21NO3/c1-11(2)15(9-8-14(16)17)10-12-6-4-5-7-13(12)18-3/h4-7,11H,8-10H2,1-3H3,(H,16,17)
InChIKeyGXPCXHILNDSVFX-UHFFFAOYSA-N
XLogP2.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60838993
3-[(2-ethylphenyl)methyl-propan-2-ylamino]propanoic acid
CID 65057399
4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid
CID 104792716
2-[butan-2-yl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 60833584
3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60840517
3-[[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119911597
3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 65057352
3-(2-methoxy-N-propan-2-ylanilino)propanoic acid
CID 82318620
3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid
CID 119911747
3-[1-(2-methoxyphenyl)ethyl-propan-2-ylamino]propanoic acid
CID 65057113
3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62232246
2-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]ethanol
CID 113453837

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid (CID 60833930) is 3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid is COc1ccccc1CN(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid?
The InChIKey is GXPCXHILNDSVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11(2)15(9-8-14(16)17)10-12-6-4-5-7-13(12)18-3/h4-7,11H,8-10H2,1-3H3,(H,16,17).
What are the key properties of 3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid?
3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60833930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).