methyl (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoate

C22H33NO4 — CID 156884413

IUPACmethyl (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)OC(Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C22H33NO4/c1-16(2)14-19(21(24)26-3)23-22(25)27-20(18-12-8-5-9-13-18)15-17-10-6-4-7-11-17/h4,6-7,10-11,16,18-20H,5,8-9,12-15H2,1-3H3,(H,23,25)/t19-,20?/m0/s1
InChIKeyWRWWQVFOGLZMMI-XJDOXCRVSA-N
MW375.51 g/mol
LogP4.49
Rot. Bonds8

About methyl (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoate

methyl (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoate (PubChem CID 156884413) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is methyl (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoate
PubChem CID156884413
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Namemethyl (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)OC(Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C22H33NO4/c1-16(2)14-19(21(24)26-3)23-22(25)27-20(18-12-8-5-9-13-18)15-17-10-6-4-7-11-17/h4,6-7,10-11,16,18-20H,5,8-9,12-15H2,1-3H3,(H,23,25)/t19-,20?/m0/s1
InChIKeyWRWWQVFOGLZMMI-XJDOXCRVSA-N
XLogP4.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoic acid
CID 156884478
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate
CID 10665277
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
methyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate
CID 7326241
methyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate
CID 41263636
methyl (2S)-4-methyl-2-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxycarbamoyl]amino]pentanoate
CID 102224727
[(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate
CID 90680452
methyl (2S)-4-methyl-2-[[(5S)-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate
CID 11329162
methyl 4-methyl-2-(propan-2-yloxycarbonylamino)pentanoate
CID 14463277
2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid
CID 53360606
methyl (2R)-3-cyclopentyloxy-2-(phenylmethoxycarbonylamino)propanoate
CID 169233072

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoate (CID 156884413) is methyl (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)OC(Cc1ccccc1)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoate?
The InChIKey is WRWWQVFOGLZMMI-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H33NO4/c1-16(2)14-19(21(24)26-3)23-22(25)27-20(18-12-8-5-9-13-18)15-17-10-6-4-7-11-17/h4,6-7,10-11,16,18-20H,5,8-9,12-15H2,1-3H3,(H,23,25)/t19-,20?/m0/s1.
What are the key properties of methyl (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoate?
methyl (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoate has a molecular weight of 375.51 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoate is sourced from PubChem (CID 156884413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).