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

C15H25NO8 — CID 169193825

IUPACdimethyl (2R,4S)-2-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
SMILESCOC(=O)[C@@H](C[C@@H](C(=O)OC)N(C)C(=O)OC(C)(C)C)OC(C)=O
InChIInChI=1S/C15H25NO8/c1-9(17)23-11(13(19)22-7)8-10(12(18)21-6)16(5)14(20)24-15(2,3)4/h10-11H,8H2,1-7H3/t10-,11+/m0/s1
InChIKeyQGXUBMMGRUYHBK-WDEREUQCSA-N
MW347.36 g/mol
LogP0.89
Rot. Bonds6

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

dimethyl (2R,4S)-2-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate (PubChem CID 169193825) has the molecular formula C15H25NO8 and a molecular weight of 347.36 g/mol. Its IUPAC name is dimethyl (2R,4S)-2-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2R,4S)-2-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
PubChem CID169193825
Molecular FormulaC15H25NO8
Molecular Weight347.36 g/mol
Exact Mass347.16
IUPAC Namedimethyl (2R,4S)-2-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
SMILESCOC(=O)[C@@H](C[C@@H](C(=O)OC)N(C)C(=O)OC(C)(C)C)OC(C)=O
InChIInChI=1S/C15H25NO8/c1-9(17)23-11(13(19)22-7)8-10(12(18)21-6)16(5)14(20)24-15(2,3)4/h10-11H,8H2,1-7H3/t10-,11+/m0/s1
InChIKeyQGXUBMMGRUYHBK-WDEREUQCSA-N
XLogP0.89
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2R,4S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 169193333
methyl 2-acetyloxy-4-methylpentanoate
CID 14875689
2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid
CID 85313440
[(5S)-1-amino-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropoxy)-1-oxohept-6-en-2-yl] acetate
CID 170188410
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
(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
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
4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
CID 130630611
3-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 85357237

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4S)-2-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The IUPAC name of dimethyl (2R,4S)-2-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate (CID 169193825) is dimethyl (2R,4S)-2-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2R,4S)-2-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2R,4S)-2-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate is COC(=O)[C@@H](C[C@@H](C(=O)OC)N(C)C(=O)OC(C)(C)C)OC(C)=O.
What is the InChIKey of dimethyl (2R,4S)-2-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The InChIKey is QGXUBMMGRUYHBK-WDEREUQCSA-N. The full InChI is InChI=1S/C15H25NO8/c1-9(17)23-11(13(19)22-7)8-10(12(18)21-6)16(5)14(20)24-15(2,3)4/h10-11H,8H2,1-7H3/t10-,11+/m0/s1.
What are the key properties of dimethyl (2R,4S)-2-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
dimethyl (2R,4S)-2-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate has a molecular weight of 347.36 g/mol, XLogP of 0.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4S)-2-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate is sourced from PubChem (CID 169193825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).