(3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide

C16H28N4O4 — CID 166115754

About (3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide

(3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide (PubChem CID 166115754) has the molecular formula C16H28N4O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide
• PubChem CID: 166115754
• Molecular Formula: C16H28N4O4
• Molecular Weight: 340.42 g/mol
• Exact Mass: 340.21
• IUPAC Name: (3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide
• SMILES: C=CC(=O)N1CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)C[C@@H]1COC
• InChI: InChI=1S/C16H28N4O4/c1-6-13(21)20-8-7-19(9-12(20)10-24-5)16(23)18(4)14(11(2)3)15(17)22/h6,11-12,14H,1,7-10H2,2-5H3,(H2,17,22)/t12-,14+/m1/s1
• InChIKey: IDAAXRDBJMGOLU-OCCSQVGLSA-N
• XLogP: -0.11
• TPSA: 96.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.42
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide?

The IUPAC name of (3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide (CID 166115754) is (3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide.

What is the SMILES notation for (3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide?

The canonical SMILES for (3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide is C=CC(=O)N1CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)C[C@@H]1COC.

What is the InChIKey of (3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide?

The InChIKey is IDAAXRDBJMGOLU-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H28N4O4/c1-6-13(21)20-8-7-19(9-12(20)10-24-5)16(23)18(4)14(11(2)3)15(17)22/h6,11-12,14H,1,7-10H2,2-5H3,(H2,17,22)/t12-,14+/m1/s1.

What are the key properties of (3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide?

(3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide has a molecular weight of 340.42 g/mol, XLogP of -0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide is sourced from PubChem (CID 166115754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).