tert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate

C14H20N2O3S — CID 81003762

IUPACtert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
SMILESCc1nc(/C=C/C(=O)N[C@H](C)C(=O)OC(C)(C)C)cs1
InChIInChI=1S/C14H20N2O3S/c1-9(13(18)19-14(3,4)5)15-12(17)7-6-11-8-20-10(2)16-11/h6-9H,1-5H3,(H,15,17)/b7-6+/t9-/m1/s1
InChIKeyNPLAZSJQPKOXMW-XCODYQFDSA-N
MW296.39 g/mol
LogP2.31
Rot. Bonds4

About tert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate

tert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate (PubChem CID 81003762) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
PubChem CID81003762
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Nametert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
SMILESCc1nc(/C=C/C(=O)N[C@H](C)C(=O)OC(C)(C)C)cs1
InChIInChI=1S/C14H20N2O3S/c1-9(13(18)19-14(3,4)5)15-12(17)7-6-11-8-20-10(2)16-11/h6-9H,1-5H3,(H,15,17)/b7-6+/t9-/m1/s1
InChIKeyNPLAZSJQPKOXMW-XCODYQFDSA-N
XLogP2.31
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362
tert-butyl 2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enoate
CID 91943202
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
(2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid
CID 79022664
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 47142635
methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702
(E)-N-[(2R)-2-hydroxypropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 83058567
3,3,3-trifluoro-2-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]propanoic acid
CID 79796159
(E)-N-(2-methoxyethoxy)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 79673967
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 51306995
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-phenylphenyl)ethyl]prop-2-enamide
CID 24683998
(2R)-5-amino-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-5-oxopentanoic acid
CID 107829849

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate (CID 81003762) is tert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate is Cc1nc(/C=C/C(=O)N[C@H](C)C(=O)OC(C)(C)C)cs1.
What is the InChIKey of tert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate?
The InChIKey is NPLAZSJQPKOXMW-XCODYQFDSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-9(13(18)19-14(3,4)5)15-12(17)7-6-11-8-20-10(2)16-11/h6-9H,1-5H3,(H,15,17)/b7-6+/t9-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate?
tert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate has a molecular weight of 296.39 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 81003762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).