methyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate

C22H32N2O4 — CID 7326241

IUPACmethyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@@H](C)CC(=O)NC1CCCCC1
InChIInChI=1S/C22H32N2O4/c1-16(13-20(25)23-18-11-7-4-8-12-18)14-21(26)24-19(22(27)28-2)15-17-9-5-3-6-10-17/h3,5-6,9-10,16,18-19H,4,7-8,11-15H2,1-2H3,(H,23,25)(H,24,26)/t16-,19+/m0/s1
InChIKeyXTWVEXMUEJYYOW-QFBILLFUSA-N
MW388.51 g/mol
LogP2.75
Rot. Bonds9

About methyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate

methyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate (PubChem CID 7326241) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate
PubChem CID7326241
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Namemethyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@@H](C)CC(=O)NC1CCCCC1
InChIInChI=1S/C22H32N2O4/c1-16(13-20(25)23-18-11-7-4-8-12-18)14-21(26)24-19(22(27)28-2)15-17-9-5-3-6-10-17/h3,5-6,9-10,16,18-19H,4,7-8,11-15H2,1-2H3,(H,23,25)(H,24,26)/t16-,19+/m0/s1
InChIKeyXTWVEXMUEJYYOW-QFBILLFUSA-N
XLogP2.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate
CID 41263636
[2-(cyclopropylamino)-2-oxoethyl]-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-methylazanium
CID 8911616
[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] cyclohexanecarboxylate
CID 9017205
3-amino-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 6850716
(2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid
CID 829380
methyl 2-[[2-[cyclohexyl(2-hydroxyethyl)amino]acetyl]amino]-3-phenylpropanoate
CID 78826843
[2-(cyclooctylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7858566
[(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate
CID 90680452
(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
methyl (2S)-2-[[2-(3H-diazirin-3-yl)acetyl]amino]-3-phenylpropanoate
CID 146167000
methyl (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoate
CID 156884413

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate (CID 7326241) is methyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@@H](C)CC(=O)NC1CCCCC1.
What is the InChIKey of methyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate?
The InChIKey is XTWVEXMUEJYYOW-QFBILLFUSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-16(13-20(25)23-18-11-7-4-8-12-18)14-21(26)24-19(22(27)28-2)15-17-9-5-3-6-10-17/h3,5-6,9-10,16,18-19H,4,7-8,11-15H2,1-2H3,(H,23,25)(H,24,26)/t16-,19+/m0/s1.
What are the key properties of methyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate?
methyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate has a molecular weight of 388.51 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 7326241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).