tert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate

C12H22N2O4 — CID 166646983

IUPACtert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate
SMILESC=CCONC(=O)[C@@H](C)NCC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-6-7-17-14-11(16)9(2)13-8-10(15)18-12(3,4)5/h6,9,13H,1,7-8H2,2-5H3,(H,14,16)/t9-/m1/s1
InChIKeyYXVDKPKGUBDJPZ-SECBINFHSA-N
MW258.32 g/mol
LogP0.54
Rot. Bonds7

About tert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate

tert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate (PubChem CID 166646983) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate
PubChem CID166646983
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nametert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate
SMILESC=CCONC(=O)[C@@H](C)NCC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-6-7-17-14-11(16)9(2)13-8-10(15)18-12(3,4)5/h6,9,13H,1,7-8H2,2-5H3,(H,14,16)/t9-/m1/s1
InChIKeyYXVDKPKGUBDJPZ-SECBINFHSA-N
XLogP0.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
CID 61498958
(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid
CID 87606931
tert-butyl 2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetate
CID 11097680
methyl (3R)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 54023912
3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hex-5-enoic acid
CID 134694759
benzyl (2S)-2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]propanoate
CID 69333311
tert-butyl 2-(but-3-enoylamino)acetate
CID 13110976
tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate
CID 143896016
tert-butyl 2-methyl-3-(prop-2-enylamino)butanoate
CID 134883962
tert-butyl 2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]acetate
CID 54958485
ethyl 2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetate
CID 60811246
tert-butyl 2-(2-hydroxypropanoylamino)acetate
CID 169085959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate (CID 166646983) is tert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate is C=CCONC(=O)[C@@H](C)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate?
The InChIKey is YXVDKPKGUBDJPZ-SECBINFHSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-6-7-17-14-11(16)9(2)13-8-10(15)18-12(3,4)5/h6,9,13H,1,7-8H2,2-5H3,(H,14,16)/t9-/m1/s1.
What are the key properties of tert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate?
tert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate has a molecular weight of 258.32 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate is sourced from PubChem (CID 166646983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).