methyl 2-acetamido-3-[(2-methylcyclohexyl)amino]propanoate

C13H24N2O3 — CID 103235516

IUPACmethyl 2-acetamido-3-[(2-methylcyclohexyl)amino]propanoate
SMILESCOC(=O)C(CNC1CCCCC1C)NC(C)=O
InChIInChI=1S/C13H24N2O3/c1-9-6-4-5-7-11(9)14-8-12(13(17)18-3)15-10(2)16/h9,11-12,14H,4-8H2,1-3H3,(H,15,16)
InChIKeyPCOPUZIIVOTMLI-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.83
Rot. Bonds5

About methyl 2-acetamido-3-[(2-methylcyclohexyl)amino]propanoate

methyl 2-acetamido-3-[(2-methylcyclohexyl)amino]propanoate (PubChem CID 103235516) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is methyl 2-acetamido-3-[(2-methylcyclohexyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[(2-methylcyclohexyl)amino]propanoate
PubChem CID103235516
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Namemethyl 2-acetamido-3-[(2-methylcyclohexyl)amino]propanoate
SMILESCOC(=O)C(CNC1CCCCC1C)NC(C)=O
InChIInChI=1S/C13H24N2O3/c1-9-6-4-5-7-11(9)14-8-12(13(17)18-3)15-10(2)16/h9,11-12,14H,4-8H2,1-3H3,(H,15,16)
InChIKeyPCOPUZIIVOTMLI-UHFFFAOYSA-N
XLogP0.83
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-acetamido-3-[(2-methylcycloheptyl)amino]propanoate
CID 103254963
methyl (2R)-2-methyl-3-[[(1R,2R)-2-methylcyclohexyl]amino]propanoate
CID 93035087
methyl 2-acetamido-3-[(4,4-dimethylcyclohexyl)amino]propanoate
CID 103253399
methyl 2-[(2-methylcyclohexyl)amino]butanoate
CID 115279491
methyl (2S)-4-methyl-2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]pentanoate
CID 939585
methyl 4-methyl-2-[(2-methylcyclopentyl)amino]pentanoate
CID 65044317
2-acetamido-N-(2-methylcyclopentyl)-3-sulfanylpropanamide
CID 107769536
methyl 2-acetamido-3-[(1,2-dimethylpiperidin-4-yl)amino]propanoate
CID 103260594
methyl 2-acetamido-3-[(4-propylcyclohexyl)amino]propanoate
CID 103245661
methyl 3-(cyclopentylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171680870
methyl 2-acetamido-3-(1-cyclopropylpropan-2-ylamino)propanoate
CID 103251173
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[(2-methylcyclohexyl)amino]propanoate?
The IUPAC name of methyl 2-acetamido-3-[(2-methylcyclohexyl)amino]propanoate (CID 103235516) is methyl 2-acetamido-3-[(2-methylcyclohexyl)amino]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[(2-methylcyclohexyl)amino]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[(2-methylcyclohexyl)amino]propanoate is COC(=O)C(CNC1CCCCC1C)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[(2-methylcyclohexyl)amino]propanoate?
The InChIKey is PCOPUZIIVOTMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9-6-4-5-7-11(9)14-8-12(13(17)18-3)15-10(2)16/h9,11-12,14H,4-8H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-acetamido-3-[(2-methylcyclohexyl)amino]propanoate?
methyl 2-acetamido-3-[(2-methylcyclohexyl)amino]propanoate has a molecular weight of 256.35 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[(2-methylcyclohexyl)amino]propanoate is sourced from PubChem (CID 103235516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).