methyl 2-[(2-aminoacetyl)amino]-3-[4-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]phenyl]propanoate

C22H27N3O4S — CID 154456795

IUPACmethyl 2-[(2-aminoacetyl)amino]-3-[4-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(Oc2ccc(CC3CNCS3)cc2)cc1)NC(=O)CN
InChIInChI=1S/C22H27N3O4S/c1-28-22(27)20(25-21(26)12-23)11-16-4-8-18(9-5-16)29-17-6-2-15(3-7-17)10-19-13-24-14-30-19/h2-9,19-20,24H,10-14,23H2,1H3,(H,25,26)
InChIKeySCXXHMMBUFJGKZ-UHFFFAOYSA-N
MW429.54 g/mol
LogP1.84
Rot. Bonds9

About methyl 2-[(2-aminoacetyl)amino]-3-[4-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]phenyl]propanoate

methyl 2-[(2-aminoacetyl)amino]-3-[4-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]phenyl]propanoate (PubChem CID 154456795) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is methyl 2-[(2-aminoacetyl)amino]-3-[4-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-aminoacetyl)amino]-3-[4-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]phenyl]propanoate
PubChem CID154456795
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Namemethyl 2-[(2-aminoacetyl)amino]-3-[4-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(Oc2ccc(CC3CNCS3)cc2)cc1)NC(=O)CN
InChIInChI=1S/C22H27N3O4S/c1-28-22(27)20(25-21(26)12-23)11-16-4-8-18(9-5-16)29-17-6-2-15(3-7-17)10-19-13-24-14-30-19/h2-9,19-20,24H,10-14,23H2,1H3,(H,25,26)
InChIKeySCXXHMMBUFJGKZ-UHFFFAOYSA-N
XLogP1.84
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2-aminoacetyl)amino]-3-[4-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]phenyl]propanoate with MolForge

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Related Compounds

2-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]acetaldehyde
CID 139672060
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
CID 140972892
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 70568445
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
(2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid
CID 58646642
methyl 2-[[4-[(4-phenoxyphenyl)methoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 77216139
methyl 2-(2-aminopropanoylamino)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate
CID 11190587
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-aminoacetyl)amino]-3-[4-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]phenyl]propanoate?
The IUPAC name of methyl 2-[(2-aminoacetyl)amino]-3-[4-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]phenyl]propanoate (CID 154456795) is methyl 2-[(2-aminoacetyl)amino]-3-[4-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-[(2-aminoacetyl)amino]-3-[4-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]phenyl]propanoate?
The canonical SMILES for methyl 2-[(2-aminoacetyl)amino]-3-[4-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(Oc2ccc(CC3CNCS3)cc2)cc1)NC(=O)CN.
What is the InChIKey of methyl 2-[(2-aminoacetyl)amino]-3-[4-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]phenyl]propanoate?
The InChIKey is SCXXHMMBUFJGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-28-22(27)20(25-21(26)12-23)11-16-4-8-18(9-5-16)29-17-6-2-15(3-7-17)10-19-13-24-14-30-19/h2-9,19-20,24H,10-14,23H2,1H3,(H,25,26).
What are the key properties of methyl 2-[(2-aminoacetyl)amino]-3-[4-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]phenyl]propanoate?
methyl 2-[(2-aminoacetyl)amino]-3-[4-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]phenyl]propanoate has a molecular weight of 429.54 g/mol, XLogP of 1.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-aminoacetyl)amino]-3-[4-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]phenyl]propanoate is sourced from PubChem (CID 154456795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).