(2-methylpropan-2-yl)oxycarbonyl 2-amino-2-[4-(2-methyl-4-oxobutoxy)phenyl]acetate

C18H25NO6 — CID 174562187

IUPAC(2-methylpropan-2-yl)oxycarbonyl 2-amino-2-[4-(2-methyl-4-oxobutoxy)phenyl]acetate
SMILESCC(CC=O)COc1ccc(C(N)C(=O)OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25NO6/c1-12(9-10-20)11-23-14-7-5-13(6-8-14)15(19)16(21)24-17(22)25-18(2,3)4/h5-8,10,12,15H,9,11,19H2,1-4H3
InChIKeyNRUVCSASSDTLFG-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.77
Rot. Bonds7

About (2-methylpropan-2-yl)oxycarbonyl 2-amino-2-[4-(2-methyl-4-oxobutoxy)phenyl]acetate

(2-methylpropan-2-yl)oxycarbonyl 2-amino-2-[4-(2-methyl-4-oxobutoxy)phenyl]acetate (PubChem CID 174562187) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl 2-amino-2-[4-(2-methyl-4-oxobutoxy)phenyl]acetate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl 2-amino-2-[4-(2-methyl-4-oxobutoxy)phenyl]acetate
PubChem CID174562187
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl 2-amino-2-[4-(2-methyl-4-oxobutoxy)phenyl]acetate
SMILESCC(CC=O)COc1ccc(C(N)C(=O)OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25NO6/c1-12(9-10-20)11-23-14-7-5-13(6-8-14)15(19)16(21)24-17(22)25-18(2,3)4/h5-8,10,12,15H,9,11,19H2,1-4H3
InChIKeyNRUVCSASSDTLFG-UHFFFAOYSA-N
XLogP2.77
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2-methylpropan-2-yl)oxycarbonyl (2R)-2-amino-2-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetate
CID 150284839
tert-butyl (2R)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840712
tert-butyl (2S)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840713
tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
4-[3-(2-methyl-4-oxobutoxy)propoxy]benzoic acid
CID 174451216
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate
CID 54386102
tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate
CID 173242244
CID 174697637
CID 174697637
tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate
CID 151116250
tert-butyl (2S)-2-amino-3-phenoxypropanoate
CID 163342114
azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate
CID 166772320
2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetic acid
CID 151837397

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 2-amino-2-[4-(2-methyl-4-oxobutoxy)phenyl]acetate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 2-amino-2-[4-(2-methyl-4-oxobutoxy)phenyl]acetate (CID 174562187) is (2-methylpropan-2-yl)oxycarbonyl 2-amino-2-[4-(2-methyl-4-oxobutoxy)phenyl]acetate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl 2-amino-2-[4-(2-methyl-4-oxobutoxy)phenyl]acetate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl 2-amino-2-[4-(2-methyl-4-oxobutoxy)phenyl]acetate is CC(CC=O)COc1ccc(C(N)C(=O)OC(=O)OC(C)(C)C)cc1.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl 2-amino-2-[4-(2-methyl-4-oxobutoxy)phenyl]acetate?
The InChIKey is NRUVCSASSDTLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-12(9-10-20)11-23-14-7-5-13(6-8-14)15(19)16(21)24-17(22)25-18(2,3)4/h5-8,10,12,15H,9,11,19H2,1-4H3.
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl 2-amino-2-[4-(2-methyl-4-oxobutoxy)phenyl]acetate?
(2-methylpropan-2-yl)oxycarbonyl 2-amino-2-[4-(2-methyl-4-oxobutoxy)phenyl]acetate has a molecular weight of 351.40 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyl 2-amino-2-[4-(2-methyl-4-oxobutoxy)phenyl]acetate is sourced from PubChem (CID 174562187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).