3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid

C16H23NO3 — CID 120700832

IUPAC3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid
SMILESCCCCCC(=O)NCC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-3-4-6-11-14(18)17-12-16(2,15(19)20)13-9-7-5-8-10-13/h5,7-10H,3-4,6,11-12H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyMATXPCGKXLWRKA-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.73
Rot. Bonds8

About 3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid

3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid (PubChem CID 120700832) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid
PubChem CID120700832
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid
SMILESCCCCCC(=O)NCC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-3-4-6-11-14(18)17-12-16(2,15(19)20)13-9-7-5-8-10-13/h5,7-10H,3-4,6,11-12H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyMATXPCGKXLWRKA-UHFFFAOYSA-N
XLogP2.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.73
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-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700687
2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid
CID 120701360
3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120701007
2-(hexanoylamino)-2-phenylpropanoic acid
CID 62487129
2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
2-methyl-2-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 120701095
3-[4-(2,4-difluorophenoxy)butanoylamino]-2-methyl-2-phenylpropanoic acid
CID 120700762
calcium;hydride;2-methyl-2-phenylhexanoic acid
CID 175225013
3-[[2-(4-ethoxyphenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120700980
3-[(2-ethylbenzoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701661
5-bromo-N-(2-methyl-2-phenylpropyl)pentanamide
CID 107909678

Frequently Asked Questions

What is the IUPAC name of 3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid (CID 120700832) is 3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid is CCCCCC(=O)NCC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid?
The InChIKey is MATXPCGKXLWRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-4-6-11-14(18)17-12-16(2,15(19)20)13-9-7-5-8-10-13/h5,7-10H,3-4,6,11-12H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid?
3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 120700832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).