methyl 2-[[2-(ethoxycarbonylamino)acetyl]amino]-3-hydroxypropanoate

C9H16N2O6 — CID 568409

IUPACmethyl 2-[[2-(ethoxycarbonylamino)acetyl]amino]-3-hydroxypropanoate
SMILESCCOC(=O)NCC(=O)NC(CO)C(=O)OC
InChIInChI=1S/C9H16N2O6/c1-3-17-9(15)10-4-7(13)11-6(5-12)8(14)16-2/h6,12H,3-5H2,1-2H3,(H,10,15)(H,11,13)
InChIKeyCCDVHJIYUMEYCD-UHFFFAOYSA-N
MW248.23 g/mol
LogP-1.62
Rot. Bonds6

About methyl 2-[[2-(ethoxycarbonylamino)acetyl]amino]-3-hydroxypropanoate

methyl 2-[[2-(ethoxycarbonylamino)acetyl]amino]-3-hydroxypropanoate (PubChem CID 568409) has the molecular formula C9H16N2O6 and a molecular weight of 248.23 g/mol. Its IUPAC name is methyl 2-[[2-(ethoxycarbonylamino)acetyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(ethoxycarbonylamino)acetyl]amino]-3-hydroxypropanoate
PubChem CID568409
Molecular FormulaC9H16N2O6
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Namemethyl 2-[[2-(ethoxycarbonylamino)acetyl]amino]-3-hydroxypropanoate
SMILESCCOC(=O)NCC(=O)NC(CO)C(=O)OC
InChIInChI=1S/C9H16N2O6/c1-3-17-9(15)10-4-7(13)11-6(5-12)8(14)16-2/h6,12H,3-5H2,1-2H3,(H,10,15)(H,11,13)
InChIKeyCCDVHJIYUMEYCD-UHFFFAOYSA-N
XLogP-1.62
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Acetylserine
CID 65249
Val-Ser
CID 6992640
Ala-Ser
CID 1549433
Glycylserine
CID 102466
N-Acetyl-DL-serine
CID 352294
Serine, glycyl-
CID 73086
Seryl-alanine
CID 7009579
N-Boc-D-serine methyl ester
CID 377723
N-Boc-L-serine methyl ester
CID 7019177
L-seryl-L-serine
CID 7019105
2-[(2-Amino-3-methylbutanoyl)amino]-3-hydroxypropanoic acid
CID 139506
D-alanyl-D-serine zwitterion
CID 1549438

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(ethoxycarbonylamino)acetyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[2-(ethoxycarbonylamino)acetyl]amino]-3-hydroxypropanoate (CID 568409) is methyl 2-[[2-(ethoxycarbonylamino)acetyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[2-(ethoxycarbonylamino)acetyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[2-(ethoxycarbonylamino)acetyl]amino]-3-hydroxypropanoate is CCOC(=O)NCC(=O)NC(CO)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(ethoxycarbonylamino)acetyl]amino]-3-hydroxypropanoate?
The InChIKey is CCDVHJIYUMEYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O6/c1-3-17-9(15)10-4-7(13)11-6(5-12)8(14)16-2/h6,12H,3-5H2,1-2H3,(H,10,15)(H,11,13).
What are the key properties of methyl 2-[[2-(ethoxycarbonylamino)acetyl]amino]-3-hydroxypropanoate?
methyl 2-[[2-(ethoxycarbonylamino)acetyl]amino]-3-hydroxypropanoate has a molecular weight of 248.23 g/mol, XLogP of -1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(ethoxycarbonylamino)acetyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 568409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).