tert-butyl 4-[methoxy(methyl)amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate

C16H30N2O6 — CID 88965705

IUPACtert-butyl 4-[methoxy(methyl)amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
SMILESCON(C)C(=O)C(CC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O6/c1-15(2,3)23-12(19)10-11(13(20)18(8)22-9)17(7)14(21)24-16(4,5)6/h11H,10H2,1-9H3
InChIKeyCFPVHJRHUHRABX-UHFFFAOYSA-N
MW346.42 g/mol
LogP1.97
Rot. Bonds5

About tert-butyl 4-[methoxy(methyl)amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate

tert-butyl 4-[methoxy(methyl)amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate (PubChem CID 88965705) has the molecular formula C16H30N2O6 and a molecular weight of 346.42 g/mol. Its IUPAC name is tert-butyl 4-[methoxy(methyl)amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[methoxy(methyl)amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
PubChem CID88965705
Molecular FormulaC16H30N2O6
Molecular Weight346.42 g/mol
Exact Mass346.21
IUPAC Nametert-butyl 4-[methoxy(methyl)amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
SMILESCON(C)C(=O)C(CC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O6/c1-15(2,3)23-12(19)10-11(13(20)18(8)22-9)17(7)14(21)24-16(4,5)6/h11H,10H2,1-9H3
InChIKeyCFPVHJRHUHRABX-UHFFFAOYSA-N
XLogP1.97
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 59656752
4-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 11761243
CID 170586865
CID 170586865
CID 20745570
CID 20745570
3-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 85357237
3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
CID 130630611
(2R)-4-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 124709937
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 7010348
(2S,4S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 10467743
dimethyl (2R,4S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 169193333

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[methoxy(methyl)amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[methoxy(methyl)amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate (CID 88965705) is tert-butyl 4-[methoxy(methyl)amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[methoxy(methyl)amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[methoxy(methyl)amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate is CON(C)C(=O)C(CC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[methoxy(methyl)amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
The InChIKey is CFPVHJRHUHRABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O6/c1-15(2,3)23-12(19)10-11(13(20)18(8)22-9)17(7)14(21)24-16(4,5)6/h11H,10H2,1-9H3.
What are the key properties of tert-butyl 4-[methoxy(methyl)amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
tert-butyl 4-[methoxy(methyl)amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate has a molecular weight of 346.42 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[methoxy(methyl)amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate is sourced from PubChem (CID 88965705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).