tert-butyl (2S)-3-[4-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C20H28N4O6S — CID 153321511

IUPACtert-butyl (2S)-3-[4-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1oc(-c2csc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)nc1C(N)=O
InChIInChI=1S/C20H28N4O6S/c1-10-14(15(21)25)24-16(28-10)12-9-31-13(22-12)8-11(17(26)29-19(2,3)4)23-18(27)30-20(5,6)7/h9,11H,8H2,1-7H3,(H2,21,25)(H,23,27)/t11-/m0/s1
InChIKeyIUOOVPLOOPEASO-NSHDSACASA-N
MW452.53 g/mol
LogP2.98
Rot. Bonds6

About tert-butyl (2S)-3-[4-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-3-[4-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 153321511) has the molecular formula C20H28N4O6S and a molecular weight of 452.53 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[4-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID153321511
Molecular FormulaC20H28N4O6S
Molecular Weight452.53 g/mol
Exact Mass452.17
IUPAC Nametert-butyl (2S)-3-[4-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1oc(-c2csc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)nc1C(N)=O
InChIInChI=1S/C20H28N4O6S/c1-10-14(15(21)25)24-16(28-10)12-9-31-13(22-12)8-11(17(26)29-19(2,3)4)23-18(27)30-20(5,6)7/h9,11H,8H2,1-7H3,(H2,21,25)(H,23,27)/t11-/m0/s1
InChIKeyIUOOVPLOOPEASO-NSHDSACASA-N
XLogP2.98
TPSA146.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl (2S)-4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146331388
5-methyl-2-[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-oxazole-4-carboxylic acid
CID 11728648
2-[6-[2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxylic acid
CID 146313590
methyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70088202
cyanomethyl (2S)-3-[4-[4-[4-(4-cyano-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 150332644
tert-butyl (2S)-3-(2-cyano-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151576129
3-[4-[4-[4-(4-cyano-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313644
tert-butyl N-[(1R)-2-tert-butylsulfanyl-1-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)ethyl]carbamate
CID 51357627
3-(4-cyano-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313817
(2S)-3-(4-cyano-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313815
3-[4-(6-cyano-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313696
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4,5-tetrazin-3-yl)propanoate
CID 164728666

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[4-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 153321511) is tert-butyl (2S)-3-[4-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[4-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[4-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is Cc1oc(-c2csc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)nc1C(N)=O.
What is the InChIKey of tert-butyl (2S)-3-[4-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is IUOOVPLOOPEASO-NSHDSACASA-N. The full InChI is InChI=1S/C20H28N4O6S/c1-10-14(15(21)25)24-16(28-10)12-9-31-13(22-12)8-11(17(26)29-19(2,3)4)23-18(27)30-20(5,6)7/h9,11H,8H2,1-7H3,(H2,21,25)(H,23,27)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[4-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S)-3-[4-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 452.53 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[4-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 153321511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).