methyl (2S)-2-[[(1S)-1-cyclohexyl-3-phenylpropyl]amino]-3-methylbutanoate

C21H33NO2 — CID 101455107

IUPACmethyl (2S)-2-[[(1S)-1-cyclohexyl-3-phenylpropyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](N[C@@H](CCc1ccccc1)C1CCCCC1)C(C)C
InChIInChI=1S/C21H33NO2/c1-16(2)20(21(23)24-3)22-19(18-12-8-5-9-13-18)15-14-17-10-6-4-7-11-17/h4,6-7,10-11,16,18-20,22H,5,8-9,12-15H2,1-3H3/t19-,20-/m0/s1
InChIKeyVJWHADFRJRPUPT-PMACEKPBSA-N
MW331.50 g/mol
LogP4.36
Rot. Bonds8

About methyl (2S)-2-[[(1S)-1-cyclohexyl-3-phenylpropyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(1S)-1-cyclohexyl-3-phenylpropyl]amino]-3-methylbutanoate (PubChem CID 101455107) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is methyl (2S)-2-[[(1S)-1-cyclohexyl-3-phenylpropyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1S)-1-cyclohexyl-3-phenylpropyl]amino]-3-methylbutanoate
PubChem CID101455107
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Namemethyl (2S)-2-[[(1S)-1-cyclohexyl-3-phenylpropyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](N[C@@H](CCc1ccccc1)C1CCCCC1)C(C)C
InChIInChI=1S/C21H33NO2/c1-16(2)20(21(23)24-3)22-19(18-12-8-5-9-13-18)15-14-17-10-6-4-7-11-17/h4,6-7,10-11,16,18-20,22H,5,8-9,12-15H2,1-3H3/t19-,20-/m0/s1
InChIKeyVJWHADFRJRPUPT-PMACEKPBSA-N
XLogP4.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-[[(1S)-1-cyclohexyl-3-phenylpropyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate
CID 24808744
(1-cyclohexyl-3-phenylpropyl)hydrazine
CID 105201730
methyl 2-(cyclopentylamino)-4-phenylbutanoate
CID 62881627
(2S)-2-amino-N-[(1R)-1-cyclohexylethyl]-4-phenylbutanamide
CID 104984652
2-amino-N-(1-cyclohexylethyl)-4-phenylbutanamide
CID 114928101
methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 664807
benzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate
CID 59137199
(1-cyclobutyl-3-phenylpropyl)hydrazine
CID 105205787
[(3R)-3-cyclohexylbutyl]benzene
CID 102579407
1-cyclohexyl-N-(2-phenylethyl)ethane-1,2-diamine
CID 57365235
methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate
CID 18370896
methyl 2-(oxan-2-yl)-4-phenylbutanoate
CID 175424806

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1S)-1-cyclohexyl-3-phenylpropyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(1S)-1-cyclohexyl-3-phenylpropyl]amino]-3-methylbutanoate (CID 101455107) is methyl (2S)-2-[[(1S)-1-cyclohexyl-3-phenylpropyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(1S)-1-cyclohexyl-3-phenylpropyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(1S)-1-cyclohexyl-3-phenylpropyl]amino]-3-methylbutanoate is COC(=O)[C@@H](N[C@@H](CCc1ccccc1)C1CCCCC1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(1S)-1-cyclohexyl-3-phenylpropyl]amino]-3-methylbutanoate?
The InChIKey is VJWHADFRJRPUPT-PMACEKPBSA-N. The full InChI is InChI=1S/C21H33NO2/c1-16(2)20(21(23)24-3)22-19(18-12-8-5-9-13-18)15-14-17-10-6-4-7-11-17/h4,6-7,10-11,16,18-20,22H,5,8-9,12-15H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of methyl (2S)-2-[[(1S)-1-cyclohexyl-3-phenylpropyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(1S)-1-cyclohexyl-3-phenylpropyl]amino]-3-methylbutanoate has a molecular weight of 331.50 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1S)-1-cyclohexyl-3-phenylpropyl]amino]-3-methylbutanoate is sourced from PubChem (CID 101455107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).