2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-2-methylheptanoic acid

C22H33NO6 — CID 91580702

IUPAC2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-2-methylheptanoic acid
SMILESCCCCCC(C)(OC(=O)N(CC(=O)OCc1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C22H33NO6/c1-6-7-11-14-22(5,19(25)26)29-20(27)23(21(2,3)4)15-18(24)28-16-17-12-9-8-10-13-17/h8-10,12-13H,6-7,11,14-16H2,1-5H3,(H,25,26)
InChIKeyYUPDWMYJIXTHKI-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.39
Rot. Bonds10

About 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-2-methylheptanoic acid

2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-2-methylheptanoic acid (PubChem CID 91580702) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-2-methylheptanoic acid.

Molecular Properties

Compound Name2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-2-methylheptanoic acid
PubChem CID91580702
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC Name2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-2-methylheptanoic acid
SMILESCCCCCC(C)(OC(=O)N(CC(=O)OCc1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C22H33NO6/c1-6-7-11-14-22(5,19(25)26)29-20(27)23(21(2,3)4)15-18(24)28-16-17-12-9-8-10-13-17/h8-10,12-13H,6-7,11,14-16H2,1-5H3,(H,25,26)
InChIKeyYUPDWMYJIXTHKI-UHFFFAOYSA-N
XLogP4.39
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 4-tert-butylbenzoate
CID 66675139
benzyl heptadecanoate
CID 522569
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl 2,2-diphenylacetate
CID 66674674
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
2-methyl-2-phenylmethoxycarbonylundecanoic acid
CID 150503047
[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxymethyl cyclohexanecarboxylate
CID 66674601
1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid
CID 161362948
iodomethyl 3-[2-[tert-butyl(phenylmethoxycarbonyl)amino]acetyl]oxy-2,2-dimethylpropanoate
CID 54194877
benzyl 2-[butyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]oxyacetate
CID 11794942
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
CID 163815010
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-2-methylheptanoic acid?
The IUPAC name of 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-2-methylheptanoic acid (CID 91580702) is 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-2-methylheptanoic acid.
What is the SMILES notation for 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-2-methylheptanoic acid?
The canonical SMILES for 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-2-methylheptanoic acid is CCCCCC(C)(OC(=O)N(CC(=O)OCc1ccccc1)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-2-methylheptanoic acid?
The InChIKey is YUPDWMYJIXTHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO6/c1-6-7-11-14-22(5,19(25)26)29-20(27)23(21(2,3)4)15-18(24)28-16-17-12-9-8-10-13-17/h8-10,12-13H,6-7,11,14-16H2,1-5H3,(H,25,26).
What are the key properties of 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-2-methylheptanoic acid?
2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-2-methylheptanoic acid has a molecular weight of 407.51 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-2-methylheptanoic acid is sourced from PubChem (CID 91580702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).