2-[1-[[(2S)-2-aminopropanoyl]-methylamino]cyclohexyl]acetic acid

C12H22N2O3 — CID 65240598

IUPAC2-[1-[[(2S)-2-aminopropanoyl]-methylamino]cyclohexyl]acetic acid
SMILESC[C@H](N)C(=O)N(C)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C12H22N2O3/c1-9(13)11(17)14(2)12(8-10(15)16)6-4-3-5-7-12/h9H,3-8,13H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyXSWPKWBDKBZWPX-VIFPVBQESA-N
MW242.32 g/mol
LogP0.97
Rot. Bonds4

About 2-[1-[[(2S)-2-aminopropanoyl]-methylamino]cyclohexyl]acetic acid

2-[1-[[(2S)-2-aminopropanoyl]-methylamino]cyclohexyl]acetic acid (PubChem CID 65240598) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[1-[[(2S)-2-aminopropanoyl]-methylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(2S)-2-aminopropanoyl]-methylamino]cyclohexyl]acetic acid
PubChem CID65240598
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-[1-[[(2S)-2-aminopropanoyl]-methylamino]cyclohexyl]acetic acid
SMILESC[C@H](N)C(=O)N(C)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C12H22N2O3/c1-9(13)11(17)14(2)12(8-10(15)16)6-4-3-5-7-12/h9H,3-8,13H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyXSWPKWBDKBZWPX-VIFPVBQESA-N
XLogP0.97
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[[(2R)-2-aminopropanoyl]-methylamino]cyclohexyl]acetic acid
CID 79005049
2-[1-[2-aminobutanoyl(methyl)amino]cyclohexyl]acetic acid
CID 65240551
2-[1-[2-(azetidin-3-yl)propanoyl-methylamino]cyclohexyl]acetic acid
CID 116678184
2-[1-[acetyl(methyl)amino]cyclohexyl]acetic acid
CID 65238588
2-[1-[methyl(propanoyl)amino]cyclohexyl]acetic acid
CID 65242914
2-[1-[(1-aminocyclohexanecarbonyl)-methylamino]cyclohexyl]acetic acid
CID 65240691
2-[1-(dimethylamino)cycloheptyl]acetic acid
CID 64526393
2-[1-[tert-butylcarbamoyl(methyl)amino]cyclohexyl]acetic acid
CID 65242776
2-[1-[[2-[acetyl(methyl)amino]acetyl]-methylamino]cyclohexyl]acetic acid
CID 65238340
2-[1-[formyl(methyl)amino]cyclohexyl]acetic acid
CID 65242680
2-[1-[methyl(pyridine-4-carbonyl)amino]cyclohexyl]acetic acid
CID 65243108
2-[1-[(3-amino-3-oxopropyl)carbamoyl-methylamino]cyclohexyl]acetic acid
CID 65240416

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(2S)-2-aminopropanoyl]-methylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[(2S)-2-aminopropanoyl]-methylamino]cyclohexyl]acetic acid (CID 65240598) is 2-[1-[[(2S)-2-aminopropanoyl]-methylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[(2S)-2-aminopropanoyl]-methylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[(2S)-2-aminopropanoyl]-methylamino]cyclohexyl]acetic acid is C[C@H](N)C(=O)N(C)C1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[[(2S)-2-aminopropanoyl]-methylamino]cyclohexyl]acetic acid?
The InChIKey is XSWPKWBDKBZWPX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(13)11(17)14(2)12(8-10(15)16)6-4-3-5-7-12/h9H,3-8,13H2,1-2H3,(H,15,16)/t9-/m0/s1.
What are the key properties of 2-[1-[[(2S)-2-aminopropanoyl]-methylamino]cyclohexyl]acetic acid?
2-[1-[[(2S)-2-aminopropanoyl]-methylamino]cyclohexyl]acetic acid has a molecular weight of 242.32 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(2S)-2-aminopropanoyl]-methylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 65240598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).