dimethyl (2R,4S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate

C13H23NO7 — CID 169193333

IUPACdimethyl (2R,4S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
SMILESCOC(=O)[C@H](O)C[C@@H](C(=O)OC)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO7/c1-13(2,3)21-12(18)14(4)8(10(16)19-5)7-9(15)11(17)20-6/h8-9,15H,7H2,1-6H3/t8-,9+/m0/s1
InChIKeyMUFGPCBDODWYAU-DTWKUNHWSA-N
MW305.33 g/mol
LogP0.32
Rot. Bonds5

About dimethyl (2R,4S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate

dimethyl (2R,4S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate (PubChem CID 169193333) has the molecular formula C13H23NO7 and a molecular weight of 305.33 g/mol. Its IUPAC name is dimethyl (2R,4S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2R,4S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
PubChem CID169193333
Molecular FormulaC13H23NO7
Molecular Weight305.33 g/mol
Exact Mass305.15
IUPAC Namedimethyl (2R,4S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
SMILESCOC(=O)[C@H](O)C[C@@H](C(=O)OC)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO7/c1-13(2,3)21-12(18)14(4)8(10(16)19-5)7-9(15)11(17)20-6/h8-9,15H,7H2,1-6H3/t8-,9+/m0/s1
InChIKeyMUFGPCBDODWYAU-DTWKUNHWSA-N
XLogP0.32
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R,4S)-2-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 169193825
methyl 2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 86646376
4-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 11761243
methyl (2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 75487938
3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
methyl 3-(2-cyclopropylidenecyclopropyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 10541913
tert-butyl N-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 141416319
3-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 85357237
methyl 2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate
CID 166732577
2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid
CID 85313440
methyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 169042630
(2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 160621440

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The IUPAC name of dimethyl (2R,4S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate (CID 169193333) is dimethyl (2R,4S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2R,4S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2R,4S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate is COC(=O)[C@H](O)C[C@@H](C(=O)OC)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of dimethyl (2R,4S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The InChIKey is MUFGPCBDODWYAU-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H23NO7/c1-13(2,3)21-12(18)14(4)8(10(16)19-5)7-9(15)11(17)20-6/h8-9,15H,7H2,1-6H3/t8-,9+/m0/s1.
What are the key properties of dimethyl (2R,4S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
dimethyl (2R,4S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate has a molecular weight of 305.33 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate is sourced from PubChem (CID 169193333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).