4-amino-5-[(3-hydroxyphenyl)methyl-methylamino]-5-oxopentanoic acid

C13H18N2O4 — CID 64890296

IUPAC4-amino-5-[(3-hydroxyphenyl)methyl-methylamino]-5-oxopentanoic acid
SMILESCN(Cc1cccc(O)c1)C(=O)C(N)CCC(=O)O
InChIInChI=1S/C13H18N2O4/c1-15(8-9-3-2-4-10(16)7-9)13(19)11(14)5-6-12(17)18/h2-4,7,11,16H,5-6,8,14H2,1H3,(H,17,18)
InChIKeyXIVKEYREGYGGFM-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.54
Rot. Bonds6

About 4-amino-5-[(3-hydroxyphenyl)methyl-methylamino]-5-oxopentanoic acid

4-amino-5-[(3-hydroxyphenyl)methyl-methylamino]-5-oxopentanoic acid (PubChem CID 64890296) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-amino-5-[(3-hydroxyphenyl)methyl-methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[(3-hydroxyphenyl)methyl-methylamino]-5-oxopentanoic acid
PubChem CID64890296
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-amino-5-[(3-hydroxyphenyl)methyl-methylamino]-5-oxopentanoic acid
SMILESCN(Cc1cccc(O)c1)C(=O)C(N)CCC(=O)O
InChIInChI=1S/C13H18N2O4/c1-15(8-9-3-2-4-10(16)7-9)13(19)11(14)5-6-12(17)18/h2-4,7,11,16H,5-6,8,14H2,1H3,(H,17,18)
InChIKeyXIVKEYREGYGGFM-UHFFFAOYSA-N
XLogP0.54
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-5-[(3-fluorophenyl)methyl-methylamino]-5-oxopentanoic acid
CID 64895214
3-amino-N-[(3-hydroxyphenyl)methyl]-N,2-dimethylbutanamide
CID 113416227
(2S)-2-amino-N-[(3-hydroxyphenyl)methyl]-N,3-dimethylbutanamide
CID 61164005
(2S,3S)-2-amino-N-[(3-hydroxyphenyl)methyl]-N,3-dimethylpentanamide
CID 61164196
4-amino-5-[furan-3-ylmethyl(methyl)amino]-5-oxopentanoic acid
CID 64890889
2-(aminomethyl)-N-[(3-hydroxyphenyl)methyl]-N,4,4-trimethylpentanamide
CID 107471648
N-[(3-hydroxyphenyl)methyl]-2-methoxy-N-methylpropanamide
CID 115589835
N-[(3-hydroxyphenyl)methyl]-N-methylacetamide
CID 61150384
4-amino-5-[methyl(1H-pyrazol-4-ylmethyl)amino]-5-oxopentanoic acid
CID 64889164
(2S)-2-amino-N-[(3-methoxyphenyl)methyl]-N-methylpentanamide
CID 93367197
(2S)-2-amino-N-methyl-N-[(3-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 61165636
(2S)-2-amino-N-[(3-fluorophenyl)methyl]-N-methylhexanamide
CID 103830963

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(3-hydroxyphenyl)methyl-methylamino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[(3-hydroxyphenyl)methyl-methylamino]-5-oxopentanoic acid (CID 64890296) is 4-amino-5-[(3-hydroxyphenyl)methyl-methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[(3-hydroxyphenyl)methyl-methylamino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[(3-hydroxyphenyl)methyl-methylamino]-5-oxopentanoic acid is CN(Cc1cccc(O)c1)C(=O)C(N)CCC(=O)O.
What is the InChIKey of 4-amino-5-[(3-hydroxyphenyl)methyl-methylamino]-5-oxopentanoic acid?
The InChIKey is XIVKEYREGYGGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-15(8-9-3-2-4-10(16)7-9)13(19)11(14)5-6-12(17)18/h2-4,7,11,16H,5-6,8,14H2,1H3,(H,17,18).
What are the key properties of 4-amino-5-[(3-hydroxyphenyl)methyl-methylamino]-5-oxopentanoic acid?
4-amino-5-[(3-hydroxyphenyl)methyl-methylamino]-5-oxopentanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(3-hydroxyphenyl)methyl-methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 64890296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).