(2S,3R)-3-hydroxy-3-[4-(2-methoxyacetyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid

C21H29N3O8 — CID 176956037

IUPAC(2S,3R)-3-hydroxy-3-[4-(2-methoxyacetyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
SMILESCOCC(=O)c1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)O)cc1
InChIInChI=1S/C21H29N3O8/c1-13(22-17(26)11-24-7-9-32-10-8-24)20(28)23-18(21(29)30)19(27)15-5-3-14(4-6-15)16(25)12-31-2/h3-6,13,18-19,27H,7-12H2,1-2H3,(H,22,26)(H,23,28)(H,29,30)/t13-,18-,19+/m0/s1
InChIKeyHIAAITWWOXYQDR-FASAQXTFSA-N
MW451.48 g/mol
LogP-1.04
Rot. Bonds11

About (2S,3R)-3-hydroxy-3-[4-(2-methoxyacetyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid

(2S,3R)-3-hydroxy-3-[4-(2-methoxyacetyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid (PubChem CID 176956037) has the molecular formula C21H29N3O8 and a molecular weight of 451.48 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-3-[4-(2-methoxyacetyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-3-[4-(2-methoxyacetyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
PubChem CID176956037
Molecular FormulaC21H29N3O8
Molecular Weight451.48 g/mol
Exact Mass451.20
IUPAC Name(2S,3R)-3-hydroxy-3-[4-(2-methoxyacetyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
SMILESCOCC(=O)c1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)O)cc1
InChIInChI=1S/C21H29N3O8/c1-13(22-17(26)11-24-7-9-32-10-8-24)20(28)23-18(21(29)30)19(27)15-5-3-14(4-6-15)16(25)12-31-2/h3-6,13,18-19,27H,7-12H2,1-2H3,(H,22,26)(H,23,28)(H,29,30)/t13-,18-,19+/m0/s1
InChIKeyHIAAITWWOXYQDR-FASAQXTFSA-N
XLogP-1.04
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 5-1.04
H-Bond Donors ≤ 54
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
methyl (2S,3R)-3-hydroxy-3-[4-(2-methoxyethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate
CID 176955953
3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
CID 176956106
(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[[(3S)-3-methoxy-3-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
CID 176955913
(2S,3R)-2-[[(2S)-3-cyclopropyloxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-[4-(difluoromethoxy)phenyl]-3-hydroxypropanoic acid
CID 176956121
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]butanoylamino]propanoate
CID 177001664
(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
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
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-morpholin-4-ylacetamide
CID 2534176
N-[1-(4-ethylsulfanylphenyl)ethyl]-2-morpholin-4-ylacetamide
CID 24840182
methyl (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate
CID 59254422
(2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropyloxyphenyl)-3-hydroxy-2-[[(2S)-2-[[2-(1,4-oxazepan-4-yl)acetyl]amino]propanoyl]amino]propanamide
CID 176956023

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-3-[4-(2-methoxyacetyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-3-[4-(2-methoxyacetyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid (CID 176956037) is (2S,3R)-3-hydroxy-3-[4-(2-methoxyacetyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-3-[4-(2-methoxyacetyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-3-[4-(2-methoxyacetyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid is COCC(=O)c1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)O)cc1.
What is the InChIKey of (2S,3R)-3-hydroxy-3-[4-(2-methoxyacetyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid?
The InChIKey is HIAAITWWOXYQDR-FASAQXTFSA-N. The full InChI is InChI=1S/C21H29N3O8/c1-13(22-17(26)11-24-7-9-32-10-8-24)20(28)23-18(21(29)30)19(27)15-5-3-14(4-6-15)16(25)12-31-2/h3-6,13,18-19,27H,7-12H2,1-2H3,(H,22,26)(H,23,28)(H,29,30)/t13-,18-,19+/m0/s1.
What are the key properties of (2S,3R)-3-hydroxy-3-[4-(2-methoxyacetyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid?
(2S,3R)-3-hydroxy-3-[4-(2-methoxyacetyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid has a molecular weight of 451.48 g/mol, XLogP of -1.04, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-3-[4-(2-methoxyacetyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 176956037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).