(2-methylcyclohexyl) (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate

C13H21N3O2 — CID 61277437

IUPAC(2-methylcyclohexyl) (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESCC1CCCCC1OC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C13H21N3O2/c1-9-4-2-3-5-12(9)18-13(17)11(14)6-10-7-15-8-16-10/h7-9,11-12H,2-6,14H2,1H3,(H,15,16)/t9?,11-,12?/m0/s1
InChIKeyQNZZDRHHFORNTJ-ZYXZCXLHSA-N
MW251.33 g/mol
LogP1.40
Rot. Bonds4

About (2-methylcyclohexyl) (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate

(2-methylcyclohexyl) (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate (PubChem CID 61277437) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2-methylcyclohexyl) (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Name(2-methylcyclohexyl) (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
PubChem CID61277437
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(2-methylcyclohexyl) (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESCC1CCCCC1OC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C13H21N3O2/c1-9-4-2-3-5-12(9)18-13(17)11(14)6-10-7-15-8-16-10/h7-9,11-12H,2-6,14H2,1H3,(H,15,16)/t9?,11-,12?/m0/s1
InChIKeyQNZZDRHHFORNTJ-ZYXZCXLHSA-N
XLogP1.40
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dimethylcyclohexyl) 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 64745914
cyclopropylmethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61150588
cyclopropylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61151381
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687
2-cyclopropylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 106202649
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753
chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57466385
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(tetramethyl-λ5-phosphanyl)propan-1-one
CID 173268620
[(2S)-2-aminopropanoyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57177492
nitroso (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 87399631
oxolan-2-ylmethyl (2R)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104894879
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2R)-pyrrolidine-2-carboxylate
CID 88805910

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexyl) (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of (2-methylcyclohexyl) (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate (CID 61277437) is (2-methylcyclohexyl) (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for (2-methylcyclohexyl) (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for (2-methylcyclohexyl) (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate is CC1CCCCC1OC(=O)[C@@H](N)Cc1cnc[nH]1.
What is the InChIKey of (2-methylcyclohexyl) (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is QNZZDRHHFORNTJ-ZYXZCXLHSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9-4-2-3-5-12(9)18-13(17)11(14)6-10-7-15-8-16-10/h7-9,11-12H,2-6,14H2,1H3,(H,15,16)/t9?,11-,12?/m0/s1.
What are the key properties of (2-methylcyclohexyl) (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
(2-methylcyclohexyl) (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 251.33 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohexyl) (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 61277437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).