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

C15H23N3O3 — CID 65223578

IUPAC3-methyl-2-[[[3-(methylaminomethyl)phenyl]carbamoylamino]methyl]butanoic acid
SMILESCNCc1cccc(NC(=O)NCC(C(=O)O)C(C)C)c1
InChIInChI=1S/C15H23N3O3/c1-10(2)13(14(19)20)9-17-15(21)18-12-6-4-5-11(7-12)8-16-3/h4-7,10,13,16H,8-9H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyRFWGLJBRAWLTEJ-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.88
Rot. Bonds7

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

3-methyl-2-[[[3-(methylaminomethyl)phenyl]carbamoylamino]methyl]butanoic acid (PubChem CID 65223578) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-methyl-2-[[[3-(methylaminomethyl)phenyl]carbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[[3-(methylaminomethyl)phenyl]carbamoylamino]methyl]butanoic acid
PubChem CID65223578
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name3-methyl-2-[[[3-(methylaminomethyl)phenyl]carbamoylamino]methyl]butanoic acid
SMILESCNCc1cccc(NC(=O)NCC(C(=O)O)C(C)C)c1
InChIInChI=1S/C15H23N3O3/c1-10(2)13(14(19)20)9-17-15(21)18-12-6-4-5-11(7-12)8-16-3/h4-7,10,13,16H,8-9H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyRFWGLJBRAWLTEJ-UHFFFAOYSA-N
XLogP1.88
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[3-(methoxymethyl)phenyl]carbamoylamino]methyl]-3-methylbutanoic acid
CID 65220954
2-[[(3-iodophenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65219781
2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 80540752
2-hydroxy-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 107838735
4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 61407882
3,4,4-trimethyl-N-[3-(methylaminomethyl)phenyl]pentanamide;hydrochloride
CID 119440969
2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid
CID 79463447
1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxypropyl)urea
CID 47202587
2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61408535
4-hydroxy-N-[3-(methylaminomethyl)phenyl]pentanamide
CID 79192534
1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea
CID 43602485
2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 107622487

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[[3-(methylaminomethyl)phenyl]carbamoylamino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[[3-(methylaminomethyl)phenyl]carbamoylamino]methyl]butanoic acid (CID 65223578) is 3-methyl-2-[[[3-(methylaminomethyl)phenyl]carbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[[3-(methylaminomethyl)phenyl]carbamoylamino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[[3-(methylaminomethyl)phenyl]carbamoylamino]methyl]butanoic acid is CNCc1cccc(NC(=O)NCC(C(=O)O)C(C)C)c1.
What is the InChIKey of 3-methyl-2-[[[3-(methylaminomethyl)phenyl]carbamoylamino]methyl]butanoic acid?
The InChIKey is RFWGLJBRAWLTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-10(2)13(14(19)20)9-17-15(21)18-12-6-4-5-11(7-12)8-16-3/h4-7,10,13,16H,8-9H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-methyl-2-[[[3-(methylaminomethyl)phenyl]carbamoylamino]methyl]butanoic acid?
3-methyl-2-[[[3-(methylaminomethyl)phenyl]carbamoylamino]methyl]butanoic acid has a molecular weight of 293.37 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[[3-(methylaminomethyl)phenyl]carbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 65223578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).