(2S)-2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide

C15H23N3O2S — CID 96562634

IUPAC(2S)-2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)/C=C/c1cnc(C(C)(C)C)s1)C(N)=O
InChIInChI=1S/C15H23N3O2S/c1-9(2)12(13(16)20)18-11(19)7-6-10-8-17-14(21-10)15(3,4)5/h6-9,12H,1-5H3,(H2,16,20)(H,18,19)/b7-6+/t12-/m0/s1
InChIKeyNXEAHCROTOFHFO-SYTKJHMZSA-N
MW309.44 g/mol
LogP2.08
Rot. Bonds5

About (2S)-2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide

(2S)-2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide (PubChem CID 96562634) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide
PubChem CID96562634
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name(2S)-2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)/C=C/c1cnc(C(C)(C)C)s1)C(N)=O
InChIInChI=1S/C15H23N3O2S/c1-9(2)12(13(16)20)18-11(19)7-6-10-8-17-14(21-10)15(3,4)5/h6-9,12H,1-5H3,(H2,16,20)(H,18,19)/b7-6+/t12-/m0/s1
InChIKeyNXEAHCROTOFHFO-SYTKJHMZSA-N
XLogP2.08
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide (CID 96562634) is (2S)-2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide is CC(C)[C@H](NC(=O)/C=C/c1cnc(C(C)(C)C)s1)C(N)=O.
What is the InChIKey of (2S)-2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide?
The InChIKey is NXEAHCROTOFHFO-SYTKJHMZSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-9(2)12(13(16)20)18-11(19)7-6-10-8-17-14(21-10)15(3,4)5/h6-9,12H,1-5H3,(H2,16,20)(H,18,19)/b7-6+/t12-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide?
(2S)-2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide has a molecular weight of 309.44 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide is sourced from PubChem (CID 96562634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).