3-amino-4-[(3-cyanophenyl)methyl-methylamino]-4-oxobutanoic acid

C13H15N3O3 — CID 64895922

IUPAC3-amino-4-[(3-cyanophenyl)methyl-methylamino]-4-oxobutanoic acid
SMILESCN(Cc1cccc(C#N)c1)C(=O)C(N)CC(=O)O
InChIInChI=1S/C13H15N3O3/c1-16(13(19)11(15)6-12(17)18)8-10-4-2-3-9(5-10)7-14/h2-5,11H,6,8,15H2,1H3,(H,17,18)
InChIKeyLDPFTRKFDBJXQD-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.32
Rot. Bonds5

About 3-amino-4-[(3-cyanophenyl)methyl-methylamino]-4-oxobutanoic acid

3-amino-4-[(3-cyanophenyl)methyl-methylamino]-4-oxobutanoic acid (PubChem CID 64895922) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-amino-4-[(3-cyanophenyl)methyl-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(3-cyanophenyl)methyl-methylamino]-4-oxobutanoic acid
PubChem CID64895922
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-amino-4-[(3-cyanophenyl)methyl-methylamino]-4-oxobutanoic acid
SMILESCN(Cc1cccc(C#N)c1)C(=O)C(N)CC(=O)O
InChIInChI=1S/C13H15N3O3/c1-16(13(19)11(15)6-12(17)18)8-10-4-2-3-9(5-10)7-14/h2-5,11H,6,8,15H2,1H3,(H,17,18)
InChIKeyLDPFTRKFDBJXQD-UHFFFAOYSA-N
XLogP0.32
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[(3-cyanophenyl)methyl]-N-methylpentanamide
CID 93370152
2-amino-N-[(3-cyanophenyl)methyl]-N-methylhexanamide
CID 54870529
(2S)-2-amino-N-[(3-cyanophenyl)methyl]-N-methyl-2-phenylacetamide
CID 104897437
2-amino-N-[(3-cyanophenyl)methyl]-5-methoxy-N-methylpentanamide
CID 81083572
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529
2-(aminomethyl)-N-[(3-cyanophenyl)methyl]-N-methylpentanamide
CID 65230274
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
CID 115579207
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
N-[(3-cyanophenyl)methyl]-N-methyl-2-(4-phenylphenoxy)propanamide
CID 55609402
N-[(3-cyanophenyl)methyl]-2-(2-hydroxyphenyl)-N-methylacetamide
CID 78916774

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-cyanophenyl)methyl-methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(3-cyanophenyl)methyl-methylamino]-4-oxobutanoic acid (CID 64895922) is 3-amino-4-[(3-cyanophenyl)methyl-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(3-cyanophenyl)methyl-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(3-cyanophenyl)methyl-methylamino]-4-oxobutanoic acid is CN(Cc1cccc(C#N)c1)C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[(3-cyanophenyl)methyl-methylamino]-4-oxobutanoic acid?
The InChIKey is LDPFTRKFDBJXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-16(13(19)11(15)6-12(17)18)8-10-4-2-3-9(5-10)7-14/h2-5,11H,6,8,15H2,1H3,(H,17,18).
What are the key properties of 3-amino-4-[(3-cyanophenyl)methyl-methylamino]-4-oxobutanoic acid?
3-amino-4-[(3-cyanophenyl)methyl-methylamino]-4-oxobutanoic acid has a molecular weight of 261.28 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-cyanophenyl)methyl-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64895922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).