methyl 2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylbutanoate

C12H23NO4 — CID 166609724

IUPACmethyl 2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N(OC(C)(C)C)C(C)=O
InChIInChI=1S/C12H23NO4/c1-8(2)10(11(15)16-7)13(9(3)14)17-12(4,5)6/h8,10H,1-7H3
InChIKeySAYLTSFROJIESD-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.76
Rot. Bonds4

About methyl 2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylbutanoate

methyl 2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylbutanoate (PubChem CID 166609724) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl 2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylbutanoate
PubChem CID166609724
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namemethyl 2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N(OC(C)(C)C)C(C)=O
InChIInChI=1S/C12H23NO4/c1-8(2)10(11(15)16-7)13(9(3)14)17-12(4,5)6/h8,10H,1-7H3
InChIKeySAYLTSFROJIESD-UHFFFAOYSA-N
XLogP1.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 75487938
CID 21032092
CID 21032092
methyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate
CID 163557686
methyl (2S)-2-hydroxy-3,3-dimethylbutanoate
CID 10953657
(1-methoxy-1-oxopropan-2-yl)azanium chloride
CID 10931506
methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate
CID 101154678
methyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 169042630
methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate
CID 57327500
3-O-tert-butyl 1-O-methyl (2S)-2-methylpropanedioate
CID 91757639
methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
CID 105492435
tert-butyl 2-[acetyl(acetyloxy)amino]pentanoate
CID 23161677
methyl 3-(dimethylamino)-4,4-dimethyl-2-propan-2-ylpentanoate
CID 116913631

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylbutanoate (CID 166609724) is methyl 2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylbutanoate is COC(=O)C(C(C)C)N(OC(C)(C)C)C(C)=O.
What is the InChIKey of methyl 2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylbutanoate?
The InChIKey is SAYLTSFROJIESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-8(2)10(11(15)16-7)13(9(3)14)17-12(4,5)6/h8,10H,1-7H3.
What are the key properties of methyl 2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylbutanoate?
methyl 2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylbutanoate has a molecular weight of 245.32 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylbutanoate is sourced from PubChem (CID 166609724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).