[2,6-di(propan-2-yl)phenyl] 3,3-dimethyl-4-(phenylmethoxycarbonylamino)butanoate

C26H35NO4 — CID 68535895

IUPAC[2,6-di(propan-2-yl)phenyl] 3,3-dimethyl-4-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CC(C)(C)CNC(=O)OCc1ccccc1
InChIInChI=1S/C26H35NO4/c1-18(2)21-13-10-14-22(19(3)4)24(21)31-23(28)15-26(5,6)17-27-25(29)30-16-20-11-8-7-9-12-20/h7-14,18-19H,15-17H2,1-6H3,(H,27,29)
InChIKeyNCBASAGFQMVTGH-UHFFFAOYSA-N
MW425.57 g/mol
LogP6.18
Rot. Bonds9

About [2,6-di(propan-2-yl)phenyl] 3,3-dimethyl-4-(phenylmethoxycarbonylamino)butanoate

[2,6-di(propan-2-yl)phenyl] 3,3-dimethyl-4-(phenylmethoxycarbonylamino)butanoate (PubChem CID 68535895) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] 3,3-dimethyl-4-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] 3,3-dimethyl-4-(phenylmethoxycarbonylamino)butanoate
PubChem CID68535895
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name[2,6-di(propan-2-yl)phenyl] 3,3-dimethyl-4-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CC(C)(C)CNC(=O)OCc1ccccc1
InChIInChI=1S/C26H35NO4/c1-18(2)21-13-10-14-22(19(3)4)24(21)31-23(28)15-26(5,6)17-27-25(29)30-16-20-11-8-7-9-12-20/h7-14,18-19H,15-17H2,1-6H3,(H,27,29)
InChIKeyNCBASAGFQMVTGH-UHFFFAOYSA-N
XLogP6.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2,6-di(propan-2-yl)phenyl] 3,3-dimethyl-4-(phenylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

benzyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 5001228
(3S)-3-amino-4-[[4-[2,6-di(propan-2-yl)phenoxy]-2,2-dimethyl-4-oxobutyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 68538718
[2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-aminoheptanoyl]amino]-3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid
CID 91148601
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
methyl 2,2-dimethyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15042555
benzyl N-[4-(4-hydroxypiperidin-1-yl)-2,2-dimethyl-4-oxobutyl]carbamate
CID 68594622
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-(2-isocyano-2-methylpropyl)carbamate
CID 66524050
benzyl N-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]carbamate
CID 124679296
benzyl N-(2-ethyl-2-hydroxybutyl)carbamate
CID 65112360
benzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate
CID 103835599
2-hydroxypropyl 2-(phenylmethoxycarbonylamino)acetate
CID 151400994

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] 3,3-dimethyl-4-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] 3,3-dimethyl-4-(phenylmethoxycarbonylamino)butanoate (CID 68535895) is [2,6-di(propan-2-yl)phenyl] 3,3-dimethyl-4-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] 3,3-dimethyl-4-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] 3,3-dimethyl-4-(phenylmethoxycarbonylamino)butanoate is CC(C)c1cccc(C(C)C)c1OC(=O)CC(C)(C)CNC(=O)OCc1ccccc1.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] 3,3-dimethyl-4-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is NCBASAGFQMVTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4/c1-18(2)21-13-10-14-22(19(3)4)24(21)31-23(28)15-26(5,6)17-27-25(29)30-16-20-11-8-7-9-12-20/h7-14,18-19H,15-17H2,1-6H3,(H,27,29).
What are the key properties of [2,6-di(propan-2-yl)phenyl] 3,3-dimethyl-4-(phenylmethoxycarbonylamino)butanoate?
[2,6-di(propan-2-yl)phenyl] 3,3-dimethyl-4-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 425.57 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] 3,3-dimethyl-4-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 68535895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).