methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-1,3-thiazole-5-carbonyl]amino]propanoate

C21H22N4O6S2 — CID 88930686

IUPACmethyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-1,3-thiazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)C1=CCCS1)NC(=O)c1cnc(NC(=O)Cc2cccc(O)c2)s1
InChIInChI=1S/C21H22N4O6S2/c1-31-20(30)14(10-22-18(28)15-6-3-7-32-15)24-19(29)16-11-23-21(33-16)25-17(27)9-12-4-2-5-13(26)8-12/h2,4-6,8,11,14,26H,3,7,9-10H2,1H3,(H,22,28)(H,24,29)(H,23,25,27)/t14-/m0/s1
InChIKeyHZJRYGKUGSKBBE-AWEZNQCLSA-N
MW490.56 g/mol
LogP1.44
Rot. Bonds9

About methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-1,3-thiazole-5-carbonyl]amino]propanoate

methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-1,3-thiazole-5-carbonyl]amino]propanoate (PubChem CID 88930686) has the molecular formula C21H22N4O6S2 and a molecular weight of 490.56 g/mol. Its IUPAC name is methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-1,3-thiazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-1,3-thiazole-5-carbonyl]amino]propanoate
PubChem CID88930686
Molecular FormulaC21H22N4O6S2
Molecular Weight490.56 g/mol
Exact Mass490.10
IUPAC Namemethyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-1,3-thiazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)C1=CCCS1)NC(=O)c1cnc(NC(=O)Cc2cccc(O)c2)s1
InChIInChI=1S/C21H22N4O6S2/c1-31-20(30)14(10-22-18(28)15-6-3-7-32-15)24-19(29)16-11-23-21(33-16)25-17(27)9-12-4-2-5-13(26)8-12/h2,4-6,8,11,14,26H,3,7,9-10H2,1H3,(H,22,28)(H,24,29)(H,23,25,27)/t14-/m0/s1
InChIKeyHZJRYGKUGSKBBE-AWEZNQCLSA-N
XLogP1.44
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate
CID 88930687
methyl 3-benzamido-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate
CID 88897898
methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 88898077
methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propanoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate
CID 88897882
N-(2-aminopropyl)-2-(3-hydroxyphenyl)acetamide
CID 63731250
N-[5-[[5-(2,2-dimethylpropyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-2-(3-hydroxyphenyl)acetamide
CID 22970953
N-[4-[1-(ethylamino)ethyl]-1,3-thiazol-2-yl]-2-(3-hydroxyphenyl)acetamide
CID 64556677
(2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 88931087
methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate
CID 139970116
methyl (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]-6-methylbenzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 131723041
methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131723029
methyl 2-[[2-(4-methylphenyl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 18103773

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-1,3-thiazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-1,3-thiazole-5-carbonyl]amino]propanoate (CID 88930686) is methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-1,3-thiazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-1,3-thiazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-1,3-thiazole-5-carbonyl]amino]propanoate is COC(=O)[C@H](CNC(=O)C1=CCCS1)NC(=O)c1cnc(NC(=O)Cc2cccc(O)c2)s1.
What is the InChIKey of methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-1,3-thiazole-5-carbonyl]amino]propanoate?
The InChIKey is HZJRYGKUGSKBBE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N4O6S2/c1-31-20(30)14(10-22-18(28)15-6-3-7-32-15)24-19(29)16-11-23-21(33-16)25-17(27)9-12-4-2-5-13(26)8-12/h2,4-6,8,11,14,26H,3,7,9-10H2,1H3,(H,22,28)(H,24,29)(H,23,25,27)/t14-/m0/s1.
What are the key properties of methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-1,3-thiazole-5-carbonyl]amino]propanoate?
methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-1,3-thiazole-5-carbonyl]amino]propanoate has a molecular weight of 490.56 g/mol, XLogP of 1.44, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-1,3-thiazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 88930686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).