4-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid

C16H24N2O3 — CID 81066208

IUPAC4-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCCc1cccc(CC)c1NC(=O)NCC(C)CC(=O)O
InChIInChI=1S/C16H24N2O3/c1-4-12-7-6-8-13(5-2)15(12)18-16(21)17-10-11(3)9-14(19)20/h6-8,11H,4-5,9-10H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyPMQVBLRRKQBVSE-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.04
Rot. Bonds7

About 4-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid

4-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 81066208) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID81066208
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCCc1cccc(CC)c1NC(=O)NCC(C)CC(=O)O
InChIInChI=1S/C16H24N2O3/c1-4-12-7-6-8-13(5-2)15(12)18-16(21)17-10-11(3)9-14(19)20/h6-8,11H,4-5,9-10H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyPMQVBLRRKQBVSE-UHFFFAOYSA-N
XLogP3.04
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[[2-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 81070076
4-[(2-ethoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 81072787
4-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 81072588
N'-(2,6-diethylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide
CID 47669792
4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81072595
4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81066307
3-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 64701407
3-methyl-4-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 81063161
1-(2-ethyl-6-methylphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]urea
CID 94822914
4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107628722
4-[(2-ethylphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158478
3-methyl-4-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 81065816

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid (CID 81066208) is 4-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid is CCc1cccc(CC)c1NC(=O)NCC(C)CC(=O)O.
What is the InChIKey of 4-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is PMQVBLRRKQBVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-12-7-6-8-13(5-2)15(12)18-16(21)17-10-11(3)9-14(19)20/h6-8,11H,4-5,9-10H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid?
4-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 81066208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).