ethyl (2S)-2-[acetamido(methyl)carbamoyl]oxypropanoate

C9H16N2O5 — CID 90677915

IUPACethyl (2S)-2-[acetamido(methyl)carbamoyl]oxypropanoate
SMILESCCOC(=O)[C@H](C)OC(=O)N(C)NC(C)=O
InChIInChI=1S/C9H16N2O5/c1-5-15-8(13)6(2)16-9(14)11(4)10-7(3)12/h6H,5H2,1-4H3,(H,10,12)/t6-/m0/s1
InChIKeySJOFIKCUFSRIHA-LURJTMIESA-N
MW232.24 g/mol
LogP0.06
Rot. Bonds3

About ethyl (2S)-2-[acetamido(methyl)carbamoyl]oxypropanoate

ethyl (2S)-2-[acetamido(methyl)carbamoyl]oxypropanoate (PubChem CID 90677915) has the molecular formula C9H16N2O5 and a molecular weight of 232.24 g/mol. Its IUPAC name is ethyl (2S)-2-[acetamido(methyl)carbamoyl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[acetamido(methyl)carbamoyl]oxypropanoate
PubChem CID90677915
Molecular FormulaC9H16N2O5
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Nameethyl (2S)-2-[acetamido(methyl)carbamoyl]oxypropanoate
SMILESCCOC(=O)[C@H](C)OC(=O)N(C)NC(C)=O
InChIInChI=1S/C9H16N2O5/c1-5-15-8(13)6(2)16-9(14)11(4)10-7(3)12/h6H,5H2,1-4H3,(H,10,12)/t6-/m0/s1
InChIKeySJOFIKCUFSRIHA-LURJTMIESA-N
XLogP0.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methoxycarbonyloxypropanoate
CID 14620012
[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate
CID 12529181
(1-ethoxy-1-oxopropan-2-yl) 2-ethylbutanoate
CID 88565350
[1-(1-ethoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 85434603
ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228
ethyl (2S)-3-acetamido-2-methylpropanoate
CID 15606037
ethyl (2S)-2-acetamidopropanoate
CID 11805045
ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate
CID 58928740
ethyl (2R)-2-acetamido-2-(dimethylamino)acetate
CID 92980719
ethyl N-[acetyl(methyl)amino]carbamate
CID 175377387
ethyl 2-methoxypropanoate;2-methoxypropanoic acid
CID 161483069
(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 135380311

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[acetamido(methyl)carbamoyl]oxypropanoate?
The IUPAC name of ethyl (2S)-2-[acetamido(methyl)carbamoyl]oxypropanoate (CID 90677915) is ethyl (2S)-2-[acetamido(methyl)carbamoyl]oxypropanoate.
What is the SMILES notation for ethyl (2S)-2-[acetamido(methyl)carbamoyl]oxypropanoate?
The canonical SMILES for ethyl (2S)-2-[acetamido(methyl)carbamoyl]oxypropanoate is CCOC(=O)[C@H](C)OC(=O)N(C)NC(C)=O.
What is the InChIKey of ethyl (2S)-2-[acetamido(methyl)carbamoyl]oxypropanoate?
The InChIKey is SJOFIKCUFSRIHA-LURJTMIESA-N. The full InChI is InChI=1S/C9H16N2O5/c1-5-15-8(13)6(2)16-9(14)11(4)10-7(3)12/h6H,5H2,1-4H3,(H,10,12)/t6-/m0/s1.
What are the key properties of ethyl (2S)-2-[acetamido(methyl)carbamoyl]oxypropanoate?
ethyl (2S)-2-[acetamido(methyl)carbamoyl]oxypropanoate has a molecular weight of 232.24 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[acetamido(methyl)carbamoyl]oxypropanoate is sourced from PubChem (CID 90677915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).