(2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide

C21H27N3O2S — CID 15342283

IUPAC(2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
SMILESCC(C)[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](c1nccs1)C(C)C
InChIInChI=1S/C21H27N3O2S/c1-14(2)18(23-17(25)11-10-16-8-6-5-7-9-16)20(26)24-19(15(3)4)21-22-12-13-27-21/h5-15,18-19H,1-4H3,(H,23,25)(H,24,26)/b11-10+/t18-,19-/m0/s1
InChIKeyDDJOYQHYIQZYQR-MIMFYIINSA-N
MW385.53 g/mol
LogP3.81
Rot. Bonds8

About (2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide

(2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide (PubChem CID 15342283) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is (2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
PubChem CID15342283
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name(2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
SMILESCC(C)[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](c1nccs1)C(C)C
InChIInChI=1S/C21H27N3O2S/c1-14(2)18(23-17(25)11-10-16-8-6-5-7-9-16)20(26)24-19(15(3)4)21-22-12-13-27-21/h5-15,18-19H,1-4H3,(H,23,25)(H,24,26)/b11-10+/t18-,19-/m0/s1
InChIKeyDDJOYQHYIQZYQR-MIMFYIINSA-N
XLogP3.81
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.81
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)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide?
The IUPAC name of (2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide (CID 15342283) is (2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide.
What is the SMILES notation for (2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide?
The canonical SMILES for (2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide is CC(C)[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](c1nccs1)C(C)C.
What is the InChIKey of (2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide?
The InChIKey is DDJOYQHYIQZYQR-MIMFYIINSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-14(2)18(23-17(25)11-10-16-8-6-5-7-9-16)20(26)24-19(15(3)4)21-22-12-13-27-21/h5-15,18-19H,1-4H3,(H,23,25)(H,24,26)/b11-10+/t18-,19-/m0/s1.
What are the key properties of (2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide?
(2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide has a molecular weight of 385.53 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide is sourced from PubChem (CID 15342283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).