methyl (2S)-2-[(2-acetamido-2-cyclopentylacetyl)amino]propanoate

C13H22N2O4 — CID 87040294

IUPACmethyl (2S)-2-[(2-acetamido-2-cyclopentylacetyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C(NC(C)=O)C1CCCC1
InChIInChI=1S/C13H22N2O4/c1-8(13(18)19-3)14-12(17)11(15-9(2)16)10-6-4-5-7-10/h8,10-11H,4-7H2,1-3H3,(H,14,17)(H,15,16)/t8-,11?/m0/s1
InChIKeyHDAYCYSWNJBMRR-YMNIQAILSA-N
MW270.33 g/mol
LogP0.36
Rot. Bonds5

About methyl (2S)-2-[(2-acetamido-2-cyclopentylacetyl)amino]propanoate

methyl (2S)-2-[(2-acetamido-2-cyclopentylacetyl)amino]propanoate (PubChem CID 87040294) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl (2S)-2-[(2-acetamido-2-cyclopentylacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-acetamido-2-cyclopentylacetyl)amino]propanoate
PubChem CID87040294
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Namemethyl (2S)-2-[(2-acetamido-2-cyclopentylacetyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C(NC(C)=O)C1CCCC1
InChIInChI=1S/C13H22N2O4/c1-8(13(18)19-3)14-12(17)11(15-9(2)16)10-6-4-5-7-10/h8,10-11H,4-7H2,1-3H3,(H,14,17)(H,15,16)/t8-,11?/m0/s1
InChIKeyHDAYCYSWNJBMRR-YMNIQAILSA-N
XLogP0.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-acetamido-2-cyclopentylacetamide
CID 177134286
methyl 2-acetamido-2-cyclopropylacetate
CID 121215489
(2S)-2-acetamido-N-cyclooctyl-2-cyclopentylacetamide
CID 94491136
methyl (2R)-2-[[(2R)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoate
CID 36688580
methyl (2R)-2-acetamidopropanoate
CID 6951031
2-acetamido-2-cyclopentyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 134026215
2-acetamido-2-cyclopentyl-N-[3-(methylamino)propyl]acetamide;hydrochloride
CID 119430086
2-acetamido-N-[2-(cycloheptylamino)ethyl]-2-cyclopentylacetamide;hydrochloride
CID 119619470
methyl 2-[[(1S)-1-cyclopentylethyl]amino]propanoate
CID 81386105
2-acetamido-2-cyclopentyl-N-(1-pyridin-4-ylethyl)acetamide
CID 86912436
2-acetamido-2-cyclopentyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119386391
(2R)-2-acetamido-2-cyclobutylacetic acid
CID 91654951

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-acetamido-2-cyclopentylacetyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(2-acetamido-2-cyclopentylacetyl)amino]propanoate (CID 87040294) is methyl (2S)-2-[(2-acetamido-2-cyclopentylacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-acetamido-2-cyclopentylacetyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-acetamido-2-cyclopentylacetyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)C(NC(C)=O)C1CCCC1.
What is the InChIKey of methyl (2S)-2-[(2-acetamido-2-cyclopentylacetyl)amino]propanoate?
The InChIKey is HDAYCYSWNJBMRR-YMNIQAILSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-8(13(18)19-3)14-12(17)11(15-9(2)16)10-6-4-5-7-10/h8,10-11H,4-7H2,1-3H3,(H,14,17)(H,15,16)/t8-,11?/m0/s1.
What are the key properties of methyl (2S)-2-[(2-acetamido-2-cyclopentylacetyl)amino]propanoate?
methyl (2S)-2-[(2-acetamido-2-cyclopentylacetyl)amino]propanoate has a molecular weight of 270.33 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-acetamido-2-cyclopentylacetyl)amino]propanoate is sourced from PubChem (CID 87040294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).