2-[[[(4-ethylphenyl)-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid

C16H24N2O3 — CID 65221939

IUPAC2-[[[(4-ethylphenyl)-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid
SMILESCCc1ccc(N(C)C(=O)NCC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-5-12-6-8-13(9-7-12)18(4)16(21)17-10-14(11(2)3)15(19)20/h6-9,11,14H,5,10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyNABSUJFLIXIKQM-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.75
Rot. Bonds6

About 2-[[[(4-ethylphenyl)-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid

2-[[[(4-ethylphenyl)-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid (PubChem CID 65221939) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[[[(4-ethylphenyl)-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[[(4-ethylphenyl)-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid
PubChem CID65221939
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[[[(4-ethylphenyl)-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid
SMILESCCc1ccc(N(C)C(=O)NCC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-5-12-6-8-13(9-7-12)18(4)16(21)17-10-14(11(2)3)15(19)20/h6-9,11,14H,5,10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyNABSUJFLIXIKQM-UHFFFAOYSA-N
XLogP2.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(4-ethylphenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66175310
2-[[(4-ethylphenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 62003824
N-(4-ethylphenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide
CID 115187214
2-[[[ethyl-(4-fluorophenyl)carbamoyl]amino]methyl]-3-methylbutanoic acid
CID 65222194
3-amino-1-(4-ethylphenyl)-1-methylurea
CID 62003089
4-[(4-ethylphenyl)-methylcarbamoyl]benzoic acid
CID 62004416
2-[[[methyl(phenyl)carbamoyl]amino]methyl]butanoic acid
CID 65218183
2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid
CID 65221688
3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 62983203
3-(4-ethylphenyl)-1-methyl-1-phenylurea
CID 108991136
3-[(4-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 106900482
2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid
CID 65220451

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4-ethylphenyl)-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[[(4-ethylphenyl)-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid (CID 65221939) is 2-[[[(4-ethylphenyl)-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[[(4-ethylphenyl)-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[[(4-ethylphenyl)-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid is CCc1ccc(N(C)C(=O)NCC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 2-[[[(4-ethylphenyl)-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid?
The InChIKey is NABSUJFLIXIKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-5-12-6-8-13(9-7-12)18(4)16(21)17-10-14(11(2)3)15(19)20/h6-9,11,14H,5,10H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 2-[[[(4-ethylphenyl)-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid?
2-[[[(4-ethylphenyl)-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4-ethylphenyl)-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65221939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).