3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid

C14H20N2O3 — CID 64702591

IUPAC3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
SMILESCc1ccc(CNC(=O)NC(C)(C)CC(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-10-4-6-11(7-5-10)9-15-13(19)16-14(2,3)8-12(17)18/h4-7H,8-9H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyXOJJINMCJLRXRM-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.05
Rot. Bonds5

About 3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid

3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid (PubChem CID 64702591) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
PubChem CID64702591
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
SMILESCc1ccc(CNC(=O)NC(C)(C)CC(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-10-4-6-11(7-5-10)9-15-13(19)16-14(2,3)8-12(17)18/h4-7H,8-9H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyXOJJINMCJLRXRM-UHFFFAOYSA-N
XLogP2.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 61189759
(2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 61189588
3-methyl-3-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421030
N'-(1-hydroxy-2-methylpropan-2-yl)-N-[(4-methylphenyl)methyl]oxamide
CID 44995791
2-[(4-methylphenyl)methylcarbamoylamino]oxyacetic acid
CID 53397506
3-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
CID 64700096
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
3-amino-3-methyl-N-[(4-methylphenyl)methyl]butanamide
CID 64686332
1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108867688
1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108896929
1-[(4-methylphenyl)methyl]-3-pentylurea
CID 3834489
3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid
CID 64670695

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid (CID 64702591) is 3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid is Cc1ccc(CNC(=O)NC(C)(C)CC(=O)O)cc1.
What is the InChIKey of 3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid?
The InChIKey is XOJJINMCJLRXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10-4-6-11(7-5-10)9-15-13(19)16-14(2,3)8-12(17)18/h4-7H,8-9H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid?
3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 64702591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).