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

C14H21N3O3 — CID 64890694

IUPAC4-amino-5-[[4-(dimethylamino)phenyl]methylamino]-5-oxopentanoic acid
SMILESCN(C)c1ccc(CNC(=O)C(N)CCC(=O)O)cc1
InChIInChI=1S/C14H21N3O3/c1-17(2)11-5-3-10(4-6-11)9-16-14(20)12(15)7-8-13(18)19/h3-6,12H,7-9,15H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyZUWRUWXMNSRFOE-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.56
Rot. Bonds7

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

4-amino-5-[[4-(dimethylamino)phenyl]methylamino]-5-oxopentanoic acid (PubChem CID 64890694) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-amino-5-[[4-(dimethylamino)phenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[4-(dimethylamino)phenyl]methylamino]-5-oxopentanoic acid
PubChem CID64890694
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-amino-5-[[4-(dimethylamino)phenyl]methylamino]-5-oxopentanoic acid
SMILESCN(C)c1ccc(CNC(=O)C(N)CCC(=O)O)cc1
InChIInChI=1S/C14H21N3O3/c1-17(2)11-5-3-10(4-6-11)9-16-14(20)12(15)7-8-13(18)19/h3-6,12H,7-9,15H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyZUWRUWXMNSRFOE-UHFFFAOYSA-N
XLogP0.56
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(benzylamino)-5-oxopentanoic acid
CID 64895002
2-amino-N-[[4-(dimethylamino)phenyl]methyl]-5-methoxypentanamide
CID 81088409
2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methoxypropanamide
CID 81088298
4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid
CID 64895393
2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide
CID 61250496
4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid
CID 54867572
4-amino-5-[4-(dimethylamino)phenyl]pentanoic acid
CID 55154057
5-amino-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpentanamide
CID 104684743
4-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-5-oxopentanoic acid
CID 107218367
2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]butanamide
CID 65229471
2-(carbamoylamino)-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 18164478
N-[[4-(dimethylamino)phenyl]methyl]-2-hydroxy-2-phenylacetamide
CID 110879983

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[4-(dimethylamino)phenyl]methylamino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[4-(dimethylamino)phenyl]methylamino]-5-oxopentanoic acid (CID 64890694) is 4-amino-5-[[4-(dimethylamino)phenyl]methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[4-(dimethylamino)phenyl]methylamino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[4-(dimethylamino)phenyl]methylamino]-5-oxopentanoic acid is CN(C)c1ccc(CNC(=O)C(N)CCC(=O)O)cc1.
What is the InChIKey of 4-amino-5-[[4-(dimethylamino)phenyl]methylamino]-5-oxopentanoic acid?
The InChIKey is ZUWRUWXMNSRFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-17(2)11-5-3-10(4-6-11)9-16-14(20)12(15)7-8-13(18)19/h3-6,12H,7-9,15H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 4-amino-5-[[4-(dimethylamino)phenyl]methylamino]-5-oxopentanoic acid?
4-amino-5-[[4-(dimethylamino)phenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[4-(dimethylamino)phenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 64890694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).