ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate

C20H30N2O6 — CID 22727258

IUPACethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate
SMILESCCOC(=O)CN(CC(C)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O6/c1-6-26-17(23)13-22(19(25)28-20(3,4)5)12-15(2)21-18(24)27-14-16-10-8-7-9-11-16/h7-11,15H,6,12-14H2,1-5H3,(H,21,24)
InChIKeyQSGKQAOOAQYBCQ-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.10
Rot. Bonds8

About ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate

ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate (PubChem CID 22727258) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate
PubChem CID22727258
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate
SMILESCCOC(=O)CN(CC(C)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O6/c1-6-26-17(23)13-22(19(25)28-20(3,4)5)12-15(2)21-18(24)27-14-16-10-8-7-9-11-16/h7-11,15H,6,12-14H2,1-5H3,(H,21,24)
InChIKeyQSGKQAOOAQYBCQ-UHFFFAOYSA-N
XLogP3.10
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2S)-2-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59684355
benzyl 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 146628905
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate
CID 10617974
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-(phenylmethoxycarbonylamino)propyl]amino]acetate
CID 67664048
methyl (2S)-3-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 57007906
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
ethyl 2-[2-[1-[(2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]piperidin-4-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 177118995
benzyl (2S)-3-[acetyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 170214413
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
CID 163815010
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate?
The IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate (CID 22727258) is ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate?
The canonical SMILES for ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate is CCOC(=O)CN(CC(C)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate?
The InChIKey is QSGKQAOOAQYBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O6/c1-6-26-17(23)13-22(19(25)28-20(3,4)5)12-15(2)21-18(24)27-14-16-10-8-7-9-11-16/h7-11,15H,6,12-14H2,1-5H3,(H,21,24).
What are the key properties of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate?
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate has a molecular weight of 394.47 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate is sourced from PubChem (CID 22727258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).