3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid

C18H26N2O4 — CID 120700687

IUPAC3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid
SMILESCC(=O)NCCCCCC(=O)NCC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H26N2O4/c1-14(21)19-12-8-4-7-11-16(22)20-13-18(2,17(23)24)15-9-5-3-6-10-15/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyOKAPERYVYHSWRT-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.84
Rot. Bonds10

About 3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid

3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid (PubChem CID 120700687) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid
PubChem CID120700687
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid
SMILESCC(=O)NCCCCCC(=O)NCC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H26N2O4/c1-14(21)19-12-8-4-7-11-16(22)20-13-18(2,17(23)24)15-9-5-3-6-10-15/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyOKAPERYVYHSWRT-UHFFFAOYSA-N
XLogP1.84
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700832
3-acetamido-2-methyl-2-phenylpropanoic acid
CID 120701382
3-(6-acetamidohexanoylamino)-2,2-dimethylpropanoic acid
CID 81369341
3-(6-acetamidohexanoylamino)-2-hydroxy-2-methylpropanoic acid
CID 66172183
2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid
CID 120701360
2-methyl-2-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 120701095
N-(4-acetamidobutyl)-3-methyl-3-phenylbutanamide
CID 110356790
3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120701007
3-[4-(2,4-difluorophenoxy)butanoylamino]-2-methyl-2-phenylpropanoic acid
CID 120700762
6-acetamido-N-(4-hydroxy-2,2-dimethylbutyl)hexanamide
CID 103772963
N-(3-acetamidopropyl)-3-methyl-3-phenylbutanamide
CID 110309467
2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid
CID 120700725

Frequently Asked Questions

What is the IUPAC name of 3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid (CID 120700687) is 3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid is CC(=O)NCCCCCC(=O)NCC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid?
The InChIKey is OKAPERYVYHSWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-14(21)19-12-8-4-7-11-16(22)20-13-18(2,17(23)24)15-9-5-3-6-10-15/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid?
3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid has a molecular weight of 334.42 g/mol, XLogP of 1.84, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 120700687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).