[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2,4-ditert-butylphenoxy)acetate

C21H31NO6 — CID 9061499

IUPAC[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2,4-ditert-butylphenoxy)acetate
SMILESCOC(=O)NC(=O)[C@@H](C)OC(=O)COc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C21H31NO6/c1-13(18(24)22-19(25)26-8)28-17(23)12-27-16-10-9-14(20(2,3)4)11-15(16)21(5,6)7/h9-11,13H,12H2,1-8H3,(H,22,24,25)/t13-/m1/s1
InChIKeyVWCCCBVSQIZQCZ-CYBMUJFWSA-N
MW393.48 g/mol
LogP3.47
Rot. Bonds5

About [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2,4-ditert-butylphenoxy)acetate

[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2,4-ditert-butylphenoxy)acetate (PubChem CID 9061499) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2,4-ditert-butylphenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2,4-ditert-butylphenoxy)acetate
PubChem CID9061499
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2,4-ditert-butylphenoxy)acetate
SMILESCOC(=O)NC(=O)[C@@H](C)OC(=O)COc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C21H31NO6/c1-13(18(24)22-19(25)26-8)28-17(23)12-27-16-10-9-14(20(2,3)4)11-15(16)21(5,6)7/h9-11,13H,12H2,1-8H3,(H,22,24,25)/t13-/m1/s1
InChIKeyVWCCCBVSQIZQCZ-CYBMUJFWSA-N
XLogP3.47
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2,4-ditert-butylphenoxy)acetate with MolForge

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Related Compounds

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(2-tert-butylphenoxy)acetate
CID 9309796
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate
CID 8976506
N'-[2-(2,4-ditert-butylphenoxy)acetyl]-2-(3,4-dimethylphenoxy)propanehydrazide
CID 17169454
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885836
2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide
CID 17233420
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-tert-butylphenoxy)acetate
CID 8701349
methyl 2-(2-tert-butyl-4-ethylphenoxy)acetate
CID 28905814
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814595
N'-[2-(2,4-ditert-butylphenoxy)acetyl]-2-phenylacetohydrazide
CID 17356745
2-(2,4-ditert-butylphenoxy)-N-(3-hydroxypropyl)acetamide
CID 78821540
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814561

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2,4-ditert-butylphenoxy)acetate?
The IUPAC name of [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2,4-ditert-butylphenoxy)acetate (CID 9061499) is [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2,4-ditert-butylphenoxy)acetate.
What is the SMILES notation for [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2,4-ditert-butylphenoxy)acetate?
The canonical SMILES for [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2,4-ditert-butylphenoxy)acetate is COC(=O)NC(=O)[C@@H](C)OC(=O)COc1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2,4-ditert-butylphenoxy)acetate?
The InChIKey is VWCCCBVSQIZQCZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H31NO6/c1-13(18(24)22-19(25)26-8)28-17(23)12-27-16-10-9-14(20(2,3)4)11-15(16)21(5,6)7/h9-11,13H,12H2,1-8H3,(H,22,24,25)/t13-/m1/s1.
What are the key properties of [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2,4-ditert-butylphenoxy)acetate?
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2,4-ditert-butylphenoxy)acetate has a molecular weight of 393.48 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2,4-ditert-butylphenoxy)acetate is sourced from PubChem (CID 9061499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).