methyl 2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate

C13H25NO5 — CID 166732577

IUPACmethyl 2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)N(C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H25NO5/c1-12(2,3)14(9(8-15)10(16)18-7)11(17)19-13(4,5)6/h9,15H,8H2,1-7H3
InChIKeyRRBZDUCEXBCDOG-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.56
Rot. Bonds3

About methyl 2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate

methyl 2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate (PubChem CID 166732577) has the molecular formula C13H25NO5 and a molecular weight of 275.34 g/mol. Its IUPAC name is methyl 2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate
PubChem CID166732577
Molecular FormulaC13H25NO5
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Namemethyl 2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)N(C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H25NO5/c1-12(2,3)14(9(8-15)10(16)18-7)11(17)19-13(4,5)6/h9,15H,8H2,1-7H3
InChIKeyRRBZDUCEXBCDOG-UHFFFAOYSA-N
XLogP1.56
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[cyclopent-2-en-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate
CID 58921881
4-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 11761243
dimethyl (2R,4S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 169193333
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
CID 101154682
2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoic acid
CID 175290344
methyl 2-[tert-butyl(dimethylsilyloxy)amino]-3-hydroxypropanoate
CID 173333276
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 139916813
methyl 2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 86646376
dimethyl (2R,4S)-2-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 169193825
methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate
CID 101154678
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916802
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pentanoate
CID 11036865

Frequently Asked Questions

What is the IUPAC name of methyl 2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate (CID 166732577) is methyl 2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate is COC(=O)C(CO)N(C(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl 2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate?
The InChIKey is RRBZDUCEXBCDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5/c1-12(2,3)14(9(8-15)10(16)18-7)11(17)19-13(4,5)6/h9,15H,8H2,1-7H3.
What are the key properties of methyl 2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate?
methyl 2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate has a molecular weight of 275.34 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 166732577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).