N-[(2S,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-ethoxybenzamide

C22H31N3O5S — CID 69360722

IUPACN-[(2S,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-ethoxybenzamide
SMILESCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN)cc(N2CCCS2(O)O)c1
InChIInChI=1S/C22H31N3O5S/c1-2-30-19-13-17(12-18(14-19)25-9-6-10-31(25,28)29)22(27)24-20(21(26)15-23)11-16-7-4-3-5-8-16/h3-5,7-8,12-14,20-21,26,28-29H,2,6,9-11,15,23H2,1H3,(H,24,27)/t20-,21-/m0/s1
InChIKeyVWJLUQNMVXQYRJ-SFTDATJTSA-N
MW449.57 g/mol
LogP2.62
Rot. Bonds9

About N-[(2S,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-ethoxybenzamide

N-[(2S,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-ethoxybenzamide (PubChem CID 69360722) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is N-[(2S,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-ethoxybenzamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-ethoxybenzamide
PubChem CID69360722
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC NameN-[(2S,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-ethoxybenzamide
SMILESCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN)cc(N2CCCS2(O)O)c1
InChIInChI=1S/C22H31N3O5S/c1-2-30-19-13-17(12-18(14-19)25-9-6-10-31(25,28)29)22(27)24-20(21(26)15-23)11-16-7-4-3-5-8-16/h3-5,7-8,12-14,20-21,26,28-29H,2,6,9-11,15,23H2,1H3,(H,24,27)/t20-,21-/m0/s1
InChIKeyVWJLUQNMVXQYRJ-SFTDATJTSA-N
XLogP2.62
TPSA128.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethoxybenzamide;hydrochloride
CID 69359718
3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride
CID 69356736
3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69359284
3-cyclopentyl-5-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3S)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 69360415
3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide
CID 69359666
N-[(2S,3R)-4-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide
CID 69360428
3-(1,1-dihydroxythiazepan-2-yl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-propylbenzamide
CID 69360577
N-[(2S,3R)-4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide
CID 69359557
3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide;hydrochloride
CID 69359898
N-[(2S,3S)-4-[(3,5-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-(ethylamino)benzamide;hydrochloride
CID 69361734
3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]benzamide
CID 69358827
3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 69357831

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-ethoxybenzamide?
The IUPAC name of N-[(2S,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-ethoxybenzamide (CID 69360722) is N-[(2S,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-ethoxybenzamide.
What is the SMILES notation for N-[(2S,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-ethoxybenzamide?
The canonical SMILES for N-[(2S,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-ethoxybenzamide is CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN)cc(N2CCCS2(O)O)c1.
What is the InChIKey of N-[(2S,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-ethoxybenzamide?
The InChIKey is VWJLUQNMVXQYRJ-SFTDATJTSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-2-30-19-13-17(12-18(14-19)25-9-6-10-31(25,28)29)22(27)24-20(21(26)15-23)11-16-7-4-3-5-8-16/h3-5,7-8,12-14,20-21,26,28-29H,2,6,9-11,15,23H2,1H3,(H,24,27)/t20-,21-/m0/s1.
What are the key properties of N-[(2S,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-ethoxybenzamide?
N-[(2S,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-ethoxybenzamide has a molecular weight of 449.57 g/mol, XLogP of 2.62, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-ethoxybenzamide is sourced from PubChem (CID 69360722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).