2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate

C18H27NO5 — CID 10759382

IUPAC2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate
SMILESCC(C)COC(=O)C(NC(=O)OCc1ccccc1)OCC(C)C
InChIInChI=1S/C18H27NO5/c1-13(2)10-22-16(17(20)23-11-14(3)4)19-18(21)24-12-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3,(H,19,21)
InChIKeyFYIQQVBIODSPDX-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.11
Rot. Bonds9

About 2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate

2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 10759382) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate
PubChem CID10759382
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate
SMILESCC(C)COC(=O)C(NC(=O)OCc1ccccc1)OCC(C)C
InChIInChI=1S/C18H27NO5/c1-13(2)10-22-16(17(20)23-11-14(3)4)19-18(21)24-12-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3,(H,19,21)
InChIKeyFYIQQVBIODSPDX-UHFFFAOYSA-N
XLogP3.11
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate
CID 138472794
bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 174691464
2-(2-methylpropoxy)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid
CID 22843570
(2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66587525
2-methylpropoxycarbonyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 11001824
2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 86648977
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
benzyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 11631115

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of 2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate (CID 10759382) is 2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for 2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for 2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate is CC(C)COC(=O)C(NC(=O)OCc1ccccc1)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is FYIQQVBIODSPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-13(2)10-22-16(17(20)23-11-14(3)4)19-18(21)24-12-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3,(H,19,21).
What are the key properties of 2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate?
2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 337.42 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 10759382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).