4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid

C16H24N2O3 — CID 122023178

IUPAC4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid
SMILESCc1ccc(CC(C)N(C)C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-12-6-8-14(9-7-12)11-13(2)18(3)16(21)17-10-4-5-15(19)20/h6-9,13H,4-5,10-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyNSZRRXSLEXYTHC-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.43
Rot. Bonds7

About 4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid

4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid (PubChem CID 122023178) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid
PubChem CID122023178
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid
SMILESCc1ccc(CC(C)N(C)C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-12-6-8-14(9-7-12)11-13(2)18(3)16(21)17-10-4-5-15(19)20/h6-9,13H,4-5,10-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyNSZRRXSLEXYTHC-UHFFFAOYSA-N
XLogP2.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[methyl-[1-(4-methylphenyl)butan-2-yl]carbamoyl]amino]propanoic acid
CID 122017579
4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid
CID 122021066
4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 104553040
4-[[methyl-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]carbamoyl]amino]butanoic acid
CID 122023171
N-methyl-N-[1-(4-methylphenyl)propan-2-yl]acetamide
CID 165361906
4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 63228312
4-[[(2R)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 97269726
4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 54981184
5-[4-[(2R)-2-[acetyl(methyl)amino]propyl]phenyl]-5-oxopentanoic acid
CID 57187704
2-amino-N-methyl-N-[1-(4-methylphenyl)propan-2-yl]acetamide;hydrochloride
CID 119330274
6-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]hexanoic acid
CID 54946641
4-[[2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]ethyl]carbamoylamino]butanoic acid
CID 122014426

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid (CID 122023178) is 4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid is Cc1ccc(CC(C)N(C)C(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid?
The InChIKey is NSZRRXSLEXYTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12-6-8-14(9-7-12)11-13(2)18(3)16(21)17-10-4-5-15(19)20/h6-9,13H,4-5,10-11H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid?
4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 122023178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).