methyl (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]propanoate

C19H23N3O6S — CID 169151212

IUPACmethyl (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1nc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cs1
InChIInChI=1S/C19H23N3O6S/c1-19(2,3)28-18(26)20-12-7-5-11(6-8-12)14-10-29-16(22-14)15(24)21-13(9-23)17(25)27-4/h5-8,10,13,23H,9H2,1-4H3,(H,20,26)(H,21,24)/t13-/m0/s1
InChIKeyUSTCDLHUJCYTHQ-ZDUSSCGKSA-N
MW421.48 g/mol
LogP2.42
Rot. Bonds6

About methyl (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]propanoate

methyl (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]propanoate (PubChem CID 169151212) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]propanoate
PubChem CID169151212
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Namemethyl (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1nc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cs1
InChIInChI=1S/C19H23N3O6S/c1-19(2,3)28-18(26)20-12-7-5-11(6-8-12)14-10-29-16(22-14)15(24)21-13(9-23)17(25)27-4/h5-8,10,13,23H,9H2,1-4H3,(H,20,26)(H,21,24)/t13-/m0/s1
InChIKeyUSTCDLHUJCYTHQ-ZDUSSCGKSA-N
XLogP2.42
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate
CID 9278088
tert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate
CID 55414687
tert-butyl N-[4-[4-[[(2S)-1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 169151178
(2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid
CID 169151189
tert-butyl N-[4-[4-[[2-(4-methoxyanilino)acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate
CID 87952172
methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoyl]amino]propanoate
CID 174060190
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 170970035
tert-butyl N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]carbamate
CID 56585717
methyl N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamate
CID 108727310
tert-butyl N-[(2S)-1-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 5272538
methyl (2S)-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoate
CID 170970061
2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoic acid
CID 169151249

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]propanoate (CID 169151212) is methyl (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]propanoate is COC(=O)[C@H](CO)NC(=O)c1nc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cs1.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]propanoate?
The InChIKey is USTCDLHUJCYTHQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-19(2,3)28-18(26)20-12-7-5-11(6-8-12)14-10-29-16(22-14)15(24)21-13(9-23)17(25)27-4/h5-8,10,13,23H,9H2,1-4H3,(H,20,26)(H,21,24)/t13-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]propanoate?
methyl (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]propanoate has a molecular weight of 421.48 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]propanoate is sourced from PubChem (CID 169151212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).