[(2S)-1-cyclohexyl-2-phenoxypropyl] (2S)-2-aminopropanoate

C18H27NO3 — CID 137444928

IUPAC[(2S)-1-cyclohexyl-2-phenoxypropyl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC(C1CCCCC1)[C@H](C)Oc1ccccc1
InChIInChI=1S/C18H27NO3/c1-13(19)18(20)22-17(15-9-5-3-6-10-15)14(2)21-16-11-7-4-8-12-16/h4,7-8,11-15,17H,3,5-6,9-10,19H2,1-2H3/t13-,14-,17?/m0/s1
InChIKeyCWWIEBDAEUYYHM-CBVZESEGSA-N
MW305.42 g/mol
LogP3.29
Rot. Bonds6

About [(2S)-1-cyclohexyl-2-phenoxypropyl] (2S)-2-aminopropanoate

[(2S)-1-cyclohexyl-2-phenoxypropyl] (2S)-2-aminopropanoate (PubChem CID 137444928) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is [(2S)-1-cyclohexyl-2-phenoxypropyl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S)-1-cyclohexyl-2-phenoxypropyl] (2S)-2-aminopropanoate
PubChem CID137444928
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name[(2S)-1-cyclohexyl-2-phenoxypropyl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC(C1CCCCC1)[C@H](C)Oc1ccccc1
InChIInChI=1S/C18H27NO3/c1-13(19)18(20)22-17(15-9-5-3-6-10-15)14(2)21-16-11-7-4-8-12-16/h4,7-8,11-15,17H,3,5-6,9-10,19H2,1-2H3/t13-,14-,17?/m0/s1
InChIKeyCWWIEBDAEUYYHM-CBVZESEGSA-N
XLogP3.29
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2S)-1-cyclohexyl-1-phenoxypropan-2-yl] (2S)-2-aminopropanoate;hydrochloride
CID 162317974
[(1R,2S)-1-cyclopentyl-1-(3-fluorophenoxy)propan-2-yl] (2S)-2-aminopropanoate;hydrochloride
CID 162329343
4-O-tert-butyl 1-O-[(1R,2S)-1-cyclohexyl-1-phenoxypropan-2-yl] (2R)-2-methylbutanedioate
CID 157118518
[(3R,4S)-4-phenoxypent-1-en-3-yl] (2S)-2-aminopropanoate
CID 121462770
1-cyclohexylethyl (2S)-2-aminopropanoate
CID 165176376
[(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate
CID 121462537
[(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate
CID 121462545
(2R)-N-cycloheptyl-2-phenoxypropanamide
CID 669971
phenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate
CID 72790163
diphenyl 2-cyclopentylpropanedioate
CID 102478722
[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-aminopropanoate
CID 121466179
[(2R,3S)-3-phenoxy-1-propoxybutan-2-yl] (2S)-2-aminopropanoate
CID 121462710

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-cyclohexyl-2-phenoxypropyl] (2S)-2-aminopropanoate?
The IUPAC name of [(2S)-1-cyclohexyl-2-phenoxypropyl] (2S)-2-aminopropanoate (CID 137444928) is [(2S)-1-cyclohexyl-2-phenoxypropyl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2S)-1-cyclohexyl-2-phenoxypropyl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2S)-1-cyclohexyl-2-phenoxypropyl] (2S)-2-aminopropanoate is C[C@H](N)C(=O)OC(C1CCCCC1)[C@H](C)Oc1ccccc1.
What is the InChIKey of [(2S)-1-cyclohexyl-2-phenoxypropyl] (2S)-2-aminopropanoate?
The InChIKey is CWWIEBDAEUYYHM-CBVZESEGSA-N. The full InChI is InChI=1S/C18H27NO3/c1-13(19)18(20)22-17(15-9-5-3-6-10-15)14(2)21-16-11-7-4-8-12-16/h4,7-8,11-15,17H,3,5-6,9-10,19H2,1-2H3/t13-,14-,17?/m0/s1.
What are the key properties of [(2S)-1-cyclohexyl-2-phenoxypropyl] (2S)-2-aminopropanoate?
[(2S)-1-cyclohexyl-2-phenoxypropyl] (2S)-2-aminopropanoate has a molecular weight of 305.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-cyclohexyl-2-phenoxypropyl] (2S)-2-aminopropanoate is sourced from PubChem (CID 137444928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).