2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid

C16H23NO3 — CID 167119423

IUPAC2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid
SMILESCCCCCc1ccc(C(=O)NC(C)(C)C(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-4-5-6-7-12-8-10-13(11-9-12)14(18)17-16(2,3)15(19)20/h8-11H,4-7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyMHMZLZGRNVTOEH-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.01
Rot. Bonds7

About 2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid

2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid (PubChem CID 167119423) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid
PubChem CID167119423
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid
SMILESCCCCCc1ccc(C(=O)NC(C)(C)C(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-4-5-6-7-12-8-10-13(11-9-12)14(18)17-16(2,3)15(19)20/h8-11H,4-7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyMHMZLZGRNVTOEH-UHFFFAOYSA-N
XLogP3.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.01
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

2-methyl-2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid
CID 120515987
4-pentylbenzoyl bromide
CID 87349955
4-butyl-N-(4-hydroxy-2-methylbutan-2-yl)benzamide
CID 115968785
4-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
CID 104630211
1-(4-hexylphenyl)-2,2-dimethylpropan-1-one
CID 59409785
4-(4-dodecylphenyl)benzoic acid
CID 3092136
2-methyl-2-[4-(4-propylphenyl)butanoylamino]propanoic acid
CID 82224505
2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 45122380
2-methyl-2-[[4-(propan-2-yloxymethyl)benzoyl]amino]propanoic acid
CID 61263016
methyl-[(4-pentylbenzoyl)amino]-phenylazanium chloride
CID 18531773
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid?
The IUPAC name of 2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid (CID 167119423) is 2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid is CCCCCc1ccc(C(=O)NC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid?
The InChIKey is MHMZLZGRNVTOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-5-6-7-12-8-10-13(11-9-12)14(18)17-16(2,3)15(19)20/h8-11H,4-7H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid?
2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 167119423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).