4-[(3-hydroxy-4-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid

C15H23NO4 — CID 65058862

IUPAC4-[(3-hydroxy-4-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid
SMILESCOc1ccc(CN(CCCC(=O)O)C(C)C)cc1O
InChIInChI=1S/C15H23NO4/c1-11(2)16(8-4-5-15(18)19)10-12-6-7-14(20-3)13(17)9-12/h6-7,9,11,17H,4-5,8,10H2,1-3H3,(H,18,19)
InChIKeyGKSLKZVCNFQBEV-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.48
Rot. Bonds8

About 4-[(3-hydroxy-4-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid

4-[(3-hydroxy-4-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid (PubChem CID 65058862) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 4-[(3-hydroxy-4-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-hydroxy-4-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid
PubChem CID65058862
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name4-[(3-hydroxy-4-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid
SMILESCOc1ccc(CN(CCCC(=O)O)C(C)C)cc1O
InChIInChI=1S/C15H23NO4/c1-11(2)16(8-4-5-15(18)19)10-12-6-7-14(20-3)13(17)9-12/h6-7,9,11,17H,4-5,8,10H2,1-3H3,(H,18,19)
InChIKeyGKSLKZVCNFQBEV-UHFFFAOYSA-N
XLogP2.48
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[2-carboxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]propanoic acid
CID 23205610
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066
4-[propan-2-yl(pyridin-4-ylmethyl)amino]butanoic acid
CID 60833614
4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid
CID 104792716
2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 60839990
3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60838993
5-[2-[1-(3-hydroxy-4-methoxyphenyl)propan-2-yloxy]propyl]-2-methoxyphenol
CID 139528672
2-methoxy-5-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenol
CID 79310118
3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60833930
2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol
CID 54995973
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid
CID 65056950
2-methoxy-5-[[methyl(4-methylpentan-2-yl)amino]methyl]phenol
CID 82985643

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-4-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(3-hydroxy-4-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid (CID 65058862) is 4-[(3-hydroxy-4-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(3-hydroxy-4-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(3-hydroxy-4-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid is COc1ccc(CN(CCCC(=O)O)C(C)C)cc1O.
What is the InChIKey of 4-[(3-hydroxy-4-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid?
The InChIKey is GKSLKZVCNFQBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-11(2)16(8-4-5-15(18)19)10-12-6-7-14(20-3)13(17)9-12/h6-7,9,11,17H,4-5,8,10H2,1-3H3,(H,18,19).
What are the key properties of 4-[(3-hydroxy-4-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid?
4-[(3-hydroxy-4-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-4-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 65058862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).