methyl (2R,3S)-2-acetyloxy-3-(ethoxycarbonylamino)-5,5-dimethoxypentanoate

C13H23NO8 — CID 11278677

IUPACmethyl (2R,3S)-2-acetyloxy-3-(ethoxycarbonylamino)-5,5-dimethoxypentanoate
SMILESCCOC(=O)N[C@@H](CC(OC)OC)[C@@H](OC(C)=O)C(=O)OC
InChIInChI=1S/C13H23NO8/c1-6-21-13(17)14-9(7-10(18-3)19-4)11(12(16)20-5)22-8(2)15/h9-11H,6-7H2,1-5H3,(H,14,17)/t9-,11+/m0/s1
InChIKeyLBQKORDWVRXAOF-GXSJLCMTSA-N
MW321.33 g/mol
LogP0.21
Rot. Bonds9

About methyl (2R,3S)-2-acetyloxy-3-(ethoxycarbonylamino)-5,5-dimethoxypentanoate

methyl (2R,3S)-2-acetyloxy-3-(ethoxycarbonylamino)-5,5-dimethoxypentanoate (PubChem CID 11278677) has the molecular formula C13H23NO8 and a molecular weight of 321.33 g/mol. Its IUPAC name is methyl (2R,3S)-2-acetyloxy-3-(ethoxycarbonylamino)-5,5-dimethoxypentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-acetyloxy-3-(ethoxycarbonylamino)-5,5-dimethoxypentanoate
PubChem CID11278677
Molecular FormulaC13H23NO8
Molecular Weight321.33 g/mol
Exact Mass321.14
IUPAC Namemethyl (2R,3S)-2-acetyloxy-3-(ethoxycarbonylamino)-5,5-dimethoxypentanoate
SMILESCCOC(=O)N[C@@H](CC(OC)OC)[C@@H](OC(C)=O)C(=O)OC
InChIInChI=1S/C13H23NO8/c1-6-21-13(17)14-9(7-10(18-3)19-4)11(12(16)20-5)22-8(2)15/h9-11H,6-7H2,1-5H3,(H,14,17)/t9-,11+/m0/s1
InChIKeyLBQKORDWVRXAOF-GXSJLCMTSA-N
XLogP0.21
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(5,5-dimethoxypent-1-en-3-yl)carbamate
CID 142796678
[3-(ethoxycarbonylamino)-4-oxopentan-2-yl] acetate
CID 144550475
ethyl N-(6-chloro-2-methyl-5-oxohexan-3-yl)carbamate
CID 104701858
dimethyl 2-acetyloxy-3-hydroxybutanedioate
CID 538425
ethyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 15726645
(2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid
CID 2007459
ethyl N-(1-amino-3-methylbutan-2-yl)carbamate
CID 62314871
1-methoxypentyl acetate
CID 18000534
methyl (2R,3R)-2-bromo-3-(ethoxycarbonylamino)decanoate
CID 10991759
methyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate
CID 59899531
[(2S)-2-(ethoxycarbonylamino)propyl] acetate
CID 131844256
methyl (2S)-2-acetyloxy-2-(2-ethoxy-2-oxoethoxy)acetate
CID 101037713

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-acetyloxy-3-(ethoxycarbonylamino)-5,5-dimethoxypentanoate?
The IUPAC name of methyl (2R,3S)-2-acetyloxy-3-(ethoxycarbonylamino)-5,5-dimethoxypentanoate (CID 11278677) is methyl (2R,3S)-2-acetyloxy-3-(ethoxycarbonylamino)-5,5-dimethoxypentanoate.
What is the SMILES notation for methyl (2R,3S)-2-acetyloxy-3-(ethoxycarbonylamino)-5,5-dimethoxypentanoate?
The canonical SMILES for methyl (2R,3S)-2-acetyloxy-3-(ethoxycarbonylamino)-5,5-dimethoxypentanoate is CCOC(=O)N[C@@H](CC(OC)OC)[C@@H](OC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-2-acetyloxy-3-(ethoxycarbonylamino)-5,5-dimethoxypentanoate?
The InChIKey is LBQKORDWVRXAOF-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H23NO8/c1-6-21-13(17)14-9(7-10(18-3)19-4)11(12(16)20-5)22-8(2)15/h9-11H,6-7H2,1-5H3,(H,14,17)/t9-,11+/m0/s1.
What are the key properties of methyl (2R,3S)-2-acetyloxy-3-(ethoxycarbonylamino)-5,5-dimethoxypentanoate?
methyl (2R,3S)-2-acetyloxy-3-(ethoxycarbonylamino)-5,5-dimethoxypentanoate has a molecular weight of 321.33 g/mol, XLogP of 0.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-acetyloxy-3-(ethoxycarbonylamino)-5,5-dimethoxypentanoate is sourced from PubChem (CID 11278677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).