3-hydroxy-2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]propanoic acid

C12H22N2O4 — CID 65242594

IUPAC3-hydroxy-2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]propanoic acid
SMILESCNC1(CC(=O)NC(CO)C(=O)O)CCCCC1
InChIInChI=1S/C12H22N2O4/c1-13-12(5-3-2-4-6-12)7-10(16)14-9(8-15)11(17)18/h9,13,15H,2-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyACTQEEIAGLDUEU-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.14
Rot. Bonds6

About 3-hydroxy-2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]propanoic acid

3-hydroxy-2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]propanoic acid (PubChem CID 65242594) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]propanoic acid
PubChem CID65242594
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-hydroxy-2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]propanoic acid
SMILESCNC1(CC(=O)NC(CO)C(=O)O)CCCCC1
InChIInChI=1S/C12H22N2O4/c1-13-12(5-3-2-4-6-12)7-10(16)14-9(8-15)11(17)18/h9,13,15H,2-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyACTQEEIAGLDUEU-UHFFFAOYSA-N
XLogP-0.14
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-hydroxy-2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]propanoic acid
CID 80751284
2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]pentanedioic acid
CID 65242121
N-[1-(hydroxymethyl)cyclopentyl]-2-[1-(methylamino)cyclohexyl]acetamide
CID 65242231
(2S)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-hydroxypropanoic acid
CID 79854103
N-butan-2-yl-2-[1-(methylamino)cyclohexyl]acetamide
CID 65240859
N-(1-cyclopropylethyl)-2-[1-(methylamino)cyclohexyl]acetamide
CID 65240682
N-ethyl-2-[1-(methylamino)cyclohexyl]acetamide
CID 65240911
methyl 2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]propanoate
CID 65242652
2-[1-(methylamino)cyclohexyl]-N-[(1S)-1-phenylethyl]acetamide
CID 65242049
2-[1-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]cyclopentyl]acetic acid
CID 65241615
(2R)-3-hydroxy-2-[(1-methylcyclohexyl)carbamoylamino]propanoic acid
CID 80757359
2-[1-(methylamino)cyclohexyl]-N-pent-1-yn-3-ylacetamide
CID 106230414

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]propanoic acid (CID 65242594) is 3-hydroxy-2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]propanoic acid is CNC1(CC(=O)NC(CO)C(=O)O)CCCCC1.
What is the InChIKey of 3-hydroxy-2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]propanoic acid?
The InChIKey is ACTQEEIAGLDUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-13-12(5-3-2-4-6-12)7-10(16)14-9(8-15)11(17)18/h9,13,15H,2-8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-hydroxy-2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]propanoic acid?
3-hydroxy-2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of -0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 65242594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).