4-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-5-oxopentanoic acid

C13H18N2O4 — CID 107218367

IUPAC4-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)NCc1cccc(CO)c1
InChIInChI=1S/C13H18N2O4/c14-11(4-5-12(17)18)13(19)15-7-9-2-1-3-10(6-9)8-16/h1-3,6,11,16H,4-5,7-8,14H2,(H,15,19)(H,17,18)
InChIKeyZVISLDNXCWYXSX-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.01
Rot. Bonds7

About 4-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-5-oxopentanoic acid

4-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-5-oxopentanoic acid (PubChem CID 107218367) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-5-oxopentanoic acid
PubChem CID107218367
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)NCc1cccc(CO)c1
InChIInChI=1S/C13H18N2O4/c14-11(4-5-12(17)18)13(19)15-7-9-2-1-3-10(6-9)8-16/h1-3,6,11,16H,4-5,7-8,14H2,(H,15,19)(H,17,18)
InChIKeyZVISLDNXCWYXSX-UHFFFAOYSA-N
XLogP-0.01
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-5-(benzylamino)-5-oxopentanoic acid
CID 64895002
(2S)-2-amino-N-[[3-(aminomethyl)phenyl]methyl]-4-phenylbutanamide;dihydrochloride
CID 138011974
N-[[3-(hydroxymethyl)phenyl]methyl]-2-propylpentanamide
CID 115532885
4-amino-5-[[4-(dimethylamino)phenyl]methylamino]-5-oxopentanoic acid
CID 64890694
4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid
CID 64895393
(2R)-2,5-diamino-6-(benzylamino)-6-oxohexanoic acid
CID 91436913
(2R)-2-[[(4S)-4-amino-5-(benzylamino)-5-oxopentanoyl]amino]propanoic acid
CID 11381255
2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 107231056
(2R)-2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 107231146
(2S)-2-amino-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 67059715
2-(aminomethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-3-methylbutanamide
CID 107218396
(2S)-2-amino-N-[(3-propylphenyl)methyl]heptanamide
CID 118439878

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-5-oxopentanoic acid (CID 107218367) is 4-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)NCc1cccc(CO)c1.
What is the InChIKey of 4-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-5-oxopentanoic acid?
The InChIKey is ZVISLDNXCWYXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c14-11(4-5-12(17)18)13(19)15-7-9-2-1-3-10(6-9)8-16/h1-3,6,11,16H,4-5,7-8,14H2,(H,15,19)(H,17,18).
What are the key properties of 4-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-5-oxopentanoic acid?
4-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 266.30 g/mol, XLogP of -0.01, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 107218367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).