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

C14H21N3O3 — CID 81070076

IUPAC3-methyl-4-[[2-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
SMILESCNCc1ccccc1NC(=O)NCC(C)CC(=O)O
InChIInChI=1S/C14H21N3O3/c1-10(7-13(18)19)8-16-14(20)17-12-6-4-3-5-11(12)9-15-2/h3-6,10,15H,7-9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyKVAXTIPEDJRXQM-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.64
Rot. Bonds7

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

3-methyl-4-[[2-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid (PubChem CID 81070076) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-methyl-4-[[2-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[[2-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
PubChem CID81070076
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-methyl-4-[[2-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
SMILESCNCc1ccccc1NC(=O)NCC(C)CC(=O)O
InChIInChI=1S/C14H21N3O3/c1-10(7-13(18)19)8-16-14(20)17-12-6-4-3-5-11(12)9-15-2/h3-6,10,15H,7-9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyKVAXTIPEDJRXQM-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

4-[(2-ethoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 81072787
4-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 81066208
4-[(2-ethylphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158478
4-methyl-5-[(2-propylphenyl)carbamoylamino]pentanoic acid
CID 82014748
N-[2-(methylaminomethyl)phenyl]-2-phenylacetamide
CID 43601028
3-methyl-4-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 81063161
4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81066307
4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81072595
5-[2-(methylaminomethyl)anilino]-5-oxopentanoic acid
CID 61404005
4-benzamido-3-methylbutanoic acid
CID 81064617
4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 82016044
4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107628722

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[2-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-4-[[2-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid (CID 81070076) is 3-methyl-4-[[2-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[[2-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-4-[[2-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid is CNCc1ccccc1NC(=O)NCC(C)CC(=O)O.
What is the InChIKey of 3-methyl-4-[[2-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid?
The InChIKey is KVAXTIPEDJRXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(7-13(18)19)8-16-14(20)17-12-6-4-3-5-11(12)9-15-2/h3-6,10,15H,7-9H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-methyl-4-[[2-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid?
3-methyl-4-[[2-(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 3-methyl-4-[[2-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 81070076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).