2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid

C14H21N3O3 — CID 80540752

IUPAC2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
SMILESCNCc1cccc(NC(=O)NCCC(C)C(=O)O)c1
InChIInChI=1S/C14H21N3O3/c1-10(13(18)19)6-7-16-14(20)17-12-5-3-4-11(8-12)9-15-2/h3-5,8,10,15H,6-7,9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyUVJOVCYYGLYCDP-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.64
Rot. Bonds7

About 2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid

2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid (PubChem CID 80540752) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
PubChem CID80540752
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
SMILESCNCc1cccc(NC(=O)NCCC(C)C(=O)O)c1
InChIInChI=1S/C14H21N3O3/c1-10(13(18)19)6-7-16-14(20)17-12-5-3-4-11(8-12)9-15-2/h3-5,8,10,15H,6-7,9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyUVJOVCYYGLYCDP-UHFFFAOYSA-N
XLogP1.64
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 107838735
4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid
CID 80541759
3-methyl-2-[[[3-(methylaminomethyl)phenyl]carbamoylamino]methyl]butanoic acid
CID 65223578
4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 61407882
2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid
CID 79463447
2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61408535
2-methyl-5-(phenylcarbamoylamino)pentanoic acid
CID 113440698
2-methyl-4-[[2-(phenylcarbamoylamino)acetyl]amino]butanoic acid
CID 80536782
4-hydroxy-N-[3-(methylaminomethyl)phenyl]pentanamide
CID 79192534
2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
CID 104686088
5-[(3-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686439
1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea
CID 43602485

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid (CID 80540752) is 2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid is CNCc1cccc(NC(=O)NCCC(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid?
The InChIKey is UVJOVCYYGLYCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(13(18)19)6-7-16-14(20)17-12-5-3-4-11(8-12)9-15-2/h3-5,8,10,15H,6-7,9H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid?
2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.64, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 80540752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).