methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]butanoylamino]propanoate

C21H31N3O7 — CID 177001664

IUPACmethyl 3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]butanoylamino]propanoate
SMILESCCC(NC(=O)CN1CCOCC1)C(=O)NC(C(=O)OC)C(O)c1ccc(OC)cc1
InChIInChI=1S/C21H31N3O7/c1-4-16(22-17(25)13-24-9-11-31-12-10-24)20(27)23-18(21(28)30-3)19(26)14-5-7-15(29-2)8-6-14/h5-8,16,18-19,26H,4,9-13H2,1-3H3,(H,22,25)(H,23,27)
InChIKeyKKZZHXWFPUDGAA-UHFFFAOYSA-N
MW437.49 g/mol
LogP-0.39
Rot. Bonds10

About methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]butanoylamino]propanoate

methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]butanoylamino]propanoate (PubChem CID 177001664) has the molecular formula C21H31N3O7 and a molecular weight of 437.49 g/mol. Its IUPAC name is methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]butanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]butanoylamino]propanoate
PubChem CID177001664
Molecular FormulaC21H31N3O7
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Namemethyl 3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]butanoylamino]propanoate
SMILESCCC(NC(=O)CN1CCOCC1)C(=O)NC(C(=O)OC)C(O)c1ccc(OC)cc1
InChIInChI=1S/C21H31N3O7/c1-4-16(22-17(25)13-24-9-11-31-12-10-24)20(27)23-18(21(28)30-3)19(26)14-5-7-15(29-2)8-6-14/h5-8,16,18-19,26H,4,9-13H2,1-3H3,(H,22,25)(H,23,27)
InChIKeyKKZZHXWFPUDGAA-UHFFFAOYSA-N
XLogP-0.39
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 5-0.39
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
methyl (2S,3R)-3-hydroxy-3-[4-(2-methoxyethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate
CID 176955953
(2S,3R)-2-[[(2S)-3-cyclopropyloxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-[4-(difluoromethoxy)phenyl]-3-hydroxypropanoic acid
CID 176956121
N-[diphenoxyphosphoryl-(4-methoxyphenyl)methyl]-2-morpholin-4-ylacetamide
CID 3302290
(2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-hydroxy-3-(4-methoxyphenyl)propanamide
CID 176956133
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)-3-hydroxy-3-[4-(2-methoxyacetyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
CID 176956037
methyl 3-hydroxy-2-(methoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 84581659
(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)-2-(6-methoxynaphthalen-2-yl)-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]propanamide
CID 55941741
(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[[(3S)-3-methoxy-3-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
CID 176955913
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 84579662

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]butanoylamino]propanoate?
The IUPAC name of methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]butanoylamino]propanoate (CID 177001664) is methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]butanoylamino]propanoate.
What is the SMILES notation for methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]butanoylamino]propanoate?
The canonical SMILES for methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]butanoylamino]propanoate is CCC(NC(=O)CN1CCOCC1)C(=O)NC(C(=O)OC)C(O)c1ccc(OC)cc1.
What is the InChIKey of methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]butanoylamino]propanoate?
The InChIKey is KKZZHXWFPUDGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O7/c1-4-16(22-17(25)13-24-9-11-31-12-10-24)20(27)23-18(21(28)30-3)19(26)14-5-7-15(29-2)8-6-14/h5-8,16,18-19,26H,4,9-13H2,1-3H3,(H,22,25)(H,23,27).
What are the key properties of methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]butanoylamino]propanoate?
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]butanoylamino]propanoate has a molecular weight of 437.49 g/mol, XLogP of -0.39, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]butanoylamino]propanoate is sourced from PubChem (CID 177001664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).