methyl (2S,3R)-3-hydroxy-3-[4-(2-methoxyethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate

C22H33N3O7 — CID 176955953

IUPACmethyl (2S,3R)-3-hydroxy-3-[4-(2-methoxyethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate
SMILESCOCCc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)OC)cc1
InChIInChI=1S/C22H33N3O7/c1-15(23-18(26)14-25-9-12-32-13-10-25)21(28)24-19(22(29)31-3)20(27)17-6-4-16(5-7-17)8-11-30-2/h4-7,15,19-20,27H,8-14H2,1-3H3,(H,23,26)(H,24,28)/t15-,19-,20+/m0/s1
InChIKeyGGGGHXVDRYXZMW-RYGJVYDSSA-N
MW451.52 g/mol
LogP-0.60
Rot. Bonds11

About methyl (2S,3R)-3-hydroxy-3-[4-(2-methoxyethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate

methyl (2S,3R)-3-hydroxy-3-[4-(2-methoxyethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate (PubChem CID 176955953) has the molecular formula C22H33N3O7 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl (2S,3R)-3-hydroxy-3-[4-(2-methoxyethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-hydroxy-3-[4-(2-methoxyethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate
PubChem CID176955953
Molecular FormulaC22H33N3O7
Molecular Weight451.52 g/mol
Exact Mass451.23
IUPAC Namemethyl (2S,3R)-3-hydroxy-3-[4-(2-methoxyethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate
SMILESCOCCc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)OC)cc1
InChIInChI=1S/C22H33N3O7/c1-15(23-18(26)14-25-9-12-32-13-10-25)21(28)24-19(22(29)31-3)20(27)17-6-4-16(5-7-17)8-11-30-2/h4-7,15,19-20,27H,8-14H2,1-3H3,(H,23,26)(H,24,28)/t15-,19-,20+/m0/s1
InChIKeyGGGGHXVDRYXZMW-RYGJVYDSSA-N
XLogP-0.60
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-hydroxy-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
CID 175939782
(2S,3R)-3-hydroxy-3-[4-(2-methoxyacetyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
CID 176956037
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]butanoylamino]propanoate
CID 177001664
3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
CID 176956106
methyl (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate
CID 59254422
N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
CID 154974145
(2S,3R)-N-[(2S)-1-(cyclopenten-1-yl)-3-[(2S)-2-methyloxiran-2-yl]propan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
CID 142535225
(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
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-morpholin-4-ylacetamide
CID 2534176
N-[1-(4-ethylsulfanylphenyl)ethyl]-2-morpholin-4-ylacetamide
CID 24840182
(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,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[[(3S)-3-methoxy-3-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
CID 176955913

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-hydroxy-3-[4-(2-methoxyethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S,3R)-3-hydroxy-3-[4-(2-methoxyethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate (CID 176955953) is methyl (2S,3R)-3-hydroxy-3-[4-(2-methoxyethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S,3R)-3-hydroxy-3-[4-(2-methoxyethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S,3R)-3-hydroxy-3-[4-(2-methoxyethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate is COCCc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)OC)cc1.
What is the InChIKey of methyl (2S,3R)-3-hydroxy-3-[4-(2-methoxyethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate?
The InChIKey is GGGGHXVDRYXZMW-RYGJVYDSSA-N. The full InChI is InChI=1S/C22H33N3O7/c1-15(23-18(26)14-25-9-12-32-13-10-25)21(28)24-19(22(29)31-3)20(27)17-6-4-16(5-7-17)8-11-30-2/h4-7,15,19-20,27H,8-14H2,1-3H3,(H,23,26)(H,24,28)/t15-,19-,20+/m0/s1.
What are the key properties of methyl (2S,3R)-3-hydroxy-3-[4-(2-methoxyethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate?
methyl (2S,3R)-3-hydroxy-3-[4-(2-methoxyethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate has a molecular weight of 451.52 g/mol, XLogP of -0.60, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-hydroxy-3-[4-(2-methoxyethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate is sourced from PubChem (CID 176955953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).