methyl (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate

C23H35N3O6 — CID 59254422

IUPACmethyl (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](C)NC(=O)CN1CCOCC1
InChIInChI=1S/C23H35N3O6/c1-16(24-20(27)15-26-10-12-31-13-11-26)21(28)25-19(22(29)30-5)14-17-6-8-18(9-7-17)32-23(2,3)4/h6-9,16,19H,10-15H2,1-5H3,(H,24,27)(H,25,28)/t16-,19-/m0/s1
InChIKeyVPYRXWJLDUXUHQ-LPHOPBHVSA-N
MW449.55 g/mol
LogP0.90
Rot. Bonds9

About methyl (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate

methyl (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate (PubChem CID 59254422) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is methyl (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate
PubChem CID59254422
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Namemethyl (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](C)NC(=O)CN1CCOCC1
InChIInChI=1S/C23H35N3O6/c1-16(24-20(27)15-26-10-12-31-13-11-26)21(28)25-19(22(29)30-5)14-17-6-8-18(9-7-17)32-23(2,3)4/h6-9,16,19H,10-15H2,1-5H3,(H,24,27)(H,25,28)/t16-,19-/m0/s1
InChIKeyVPYRXWJLDUXUHQ-LPHOPBHVSA-N
XLogP0.90
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[(2S,5R)-5-benzyl-6-[(2R)-2-methyloxiran-2-yl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,6-dioxohexan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide
CID 90069452
3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
CID 176956106
(2S)-N-[(2S,3R)-3,4-dihydroxy-4-methyl-1-phenylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
CID 137349446
(2S)-N-[(2S)-3-(4,4-difluorocyclohexyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
CID 155547121
N-[3-cyclohexyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
CID 86296337
N-[3-(3,6-dihydro-2H-pyran-4-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
CID 86296919
3-hydroxy-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
CID 175939782
methyl (2S,3R)-3-hydroxy-3-[4-(2-methoxyethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate
CID 176955953
(2S)-4-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-4,4,4-trifluoro-1-[(2R)-2-methyloxiran-2-yl]-1-oxobutan-2-yl]butanamide
CID 146587945
methyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoate;sulfane
CID 161240449
[4-[(2S)-2-[[(2R,5S)-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl] carbamate
CID 158299379
N-[3-[4-(hydroxymethyl)phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide
CID 157470726

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate (CID 59254422) is methyl (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](C)NC(=O)CN1CCOCC1.
What is the InChIKey of methyl (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate?
The InChIKey is VPYRXWJLDUXUHQ-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-16(24-20(27)15-26-10-12-31-13-11-26)21(28)25-19(22(29)30-5)14-17-6-8-18(9-7-17)32-23(2,3)4/h6-9,16,19H,10-15H2,1-5H3,(H,24,27)(H,25,28)/t16-,19-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate?
methyl (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate has a molecular weight of 449.55 g/mol, XLogP of 0.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate is sourced from PubChem (CID 59254422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).