3-methyl-3-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid

C15H22N2O3 — CID 64702247

IUPAC3-methyl-3-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid
SMILESCc1ccccc1C(C)NC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C15H22N2O3/c1-10-7-5-6-8-12(10)11(2)16-14(20)17-15(3,4)9-13(18)19/h5-8,11H,9H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyLKLCVDLTHODVNL-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.61
Rot. Bonds5

About 3-methyl-3-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid

3-methyl-3-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid (PubChem CID 64702247) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-methyl-3-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid
PubChem CID64702247
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-methyl-3-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid
SMILESCc1ccccc1C(C)NC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C15H22N2O3/c1-10-7-5-6-8-12(10)11(2)16-14(20)17-15(3,4)9-13(18)19/h5-8,11H,9H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyLKLCVDLTHODVNL-UHFFFAOYSA-N
XLogP2.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-2-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid
CID 79815013
3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid
CID 81373369
2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid
CID 66167363
N-[1-(2-methylphenyl)ethyl]-2-phenylacetamide
CID 59082083
4-amino-3-methyl-N-[1-(2-methylphenyl)ethyl]butanamide
CID 81087139
N-(2-methylbutan-2-yl)-2-[1-(2-methylphenyl)ethylamino]acetamide
CID 60674187
N-[(1S)-1-(2-methylphenyl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103940560
(2S)-2-hydroxy-4-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid
CID 107839041
3-acetamido-N-[1-(2-methylphenyl)ethyl]-3-phenylpropanamide
CID 78776290
N-[1-(2-methylphenyl)ethyl]-3-oxobutanamide
CID 18071549
2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide
CID 81374930
3-(2-methylphenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 112511684

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-3-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid (CID 64702247) is 3-methyl-3-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-3-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid is Cc1ccccc1C(C)NC(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-methyl-3-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid?
The InChIKey is LKLCVDLTHODVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10-7-5-6-8-12(10)11(2)16-14(20)17-15(3,4)9-13(18)19/h5-8,11H,9H2,1-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-methyl-3-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid?
3-methyl-3-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 64702247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).