Methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide

C₁₅H₂₇N₅O₃S — CID 159425816

About Methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide

Methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide (PubChem CID 159425816) has the molecular formula C₁₅H₂₇N₅O₃S and a molecular weight of 357.48 g/mol. Its IUPAC name is methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide.

Molecular Properties

• Compound Name: Methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide
• PubChem CID: 159425816
• Molecular Formula: C₁₅H₂₇N₅O₃S
• Molecular Weight: 357.48 g/mol
• Exact Mass: 357.18
• IUPAC Name: methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide
• SMILES: CN.CN.CNC(=O)[C@H](CC(N)=O)NC(=O)/C=C/c1ccc(C)s1
• InChI: InChI=1S/C13H17N3O3S.2CH5N/c1-8-3-4-9(20-8)5-6-12(18)16-10(7-11(14)17)13(19)15-2;2*1-2/h3-6,10H,7H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18);2*2H2,1H3/b6-5+;;/t10-;;/m0../s1
• InChIKey: LQIJLBVTTBDBNU-VVYNGRBTSA-N
• XLogP: -0.67
• TPSA: 153.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.48
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide?

The IUPAC name of Methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide (CID 159425816) is methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide.

What is the SMILES notation for Methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide?

The canonical SMILES for Methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide is CN.CN.CNC(=O)[C@H](CC(N)=O)NC(=O)/C=C/c1ccc(C)s1.

What is the InChIKey of Methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide?

The InChIKey is LQIJLBVTTBDBNU-VVYNGRBTSA-N. The full InChI is InChI=1S/C13H17N3O3S.2CH5N/c1-8-3-4-9(20-8)5-6-12(18)16-10(7-11(14)17)13(19)15-2;2*1-2/h3-6,10H,7H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18);2*2H2,1H3/b6-5+;;/t10-;;/m0../s1.

What are the key properties of Methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide?

Methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide has a molecular weight of 357.48 g/mol, XLogP of -0.67, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methanamine;(2S)-N-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]butanediamide is sourced from PubChem (CID 159425816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159425816 — identifiers, structure, computed properties (public domain)

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