2-[[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]methyl]butanoic acid

C15H22N2O3 — CID 65218795

IUPAC2-[[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N(C)Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-4-13(14(18)19)9-16-15(20)17(3)10-12-7-5-11(2)6-8-12/h5-8,13H,4,9-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyFDLLLBXYCFJLNQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.25
Rot. Bonds6

About 2-[[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]methyl]butanoic acid

2-[[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]methyl]butanoic acid (PubChem CID 65218795) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]methyl]butanoic acid
PubChem CID65218795
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N(C)Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-4-13(14(18)19)9-16-15(20)17(3)10-12-7-5-11(2)6-8-12/h5-8,13H,4,9-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyFDLLLBXYCFJLNQ-UHFFFAOYSA-N
XLogP2.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]butanoic acid
CID 65223341
(2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 107838215
2-[[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]methyl]butanoic acid
CID 65221363
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid
CID 115186008
2-[[[methyl(phenyl)carbamoyl]amino]methyl]butanoic acid
CID 65218183
2-[[[4-[(dimethylamino)methyl]benzoyl]amino]methyl]butanoic acid
CID 65219407
2-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]butanoic acid
CID 65222515
2-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]butanoic acid
CID 65223458
2-[[[butyl(methyl)carbamoyl]amino]methyl]butanoic acid
CID 65219387
4-methoxy-2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 62480404
2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]butanoic acid
CID 65226726
2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 115189463

Frequently Asked Questions

What is the IUPAC name of 2-[[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]methyl]butanoic acid?
The IUPAC name of 2-[[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]methyl]butanoic acid (CID 65218795) is 2-[[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-[[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]methyl]butanoic acid is CCC(CNC(=O)N(C)Cc1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-[[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]methyl]butanoic acid?
The InChIKey is FDLLLBXYCFJLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-13(14(18)19)9-16-15(20)17(3)10-12-7-5-11(2)6-8-12/h5-8,13H,4,9-10H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-[[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]methyl]butanoic acid?
2-[[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]methyl]butanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65218795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).