(2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methyl-N-[(2R)-1-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]propan-2-yl]pentanamide

C19H31N3O4 — CID 143172629

About (2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methyl-N-[(2R)-1-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]propan-2-yl]pentanamide

(2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methyl-N-[(2R)-1-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]propan-2-yl]pentanamide (PubChem CID 143172629) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is (2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methyl-N-[(2R)-1-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]propan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methyl-N-[(2R)-1-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]propan-2-yl]pentanamide
• PubChem CID: 143172629
• Molecular Formula: C19H31N3O4
• Molecular Weight: 365.47 g/mol
• Exact Mass: 365.23
• IUPAC Name: (2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methyl-N-[(2R)-1-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]propan-2-yl]pentanamide
• SMILES: C=C/C=C(\N=C)NC[C@@H](C)NC(=O)[C@@H](CC(C)C)[C@@H]1OC(C)(C)OC1=O
• InChI: InChI=1S/C19H31N3O4/c1-8-9-15(20-7)21-11-13(4)22-17(23)14(10-12(2)3)16-18(24)26-19(5,6)25-16/h8-9,12-14,16,21H,1,7,10-11H2,2-6H3,(H,22,23)/b15-9+/t13-,14+,16+/m1/s1
• InChIKey: VSZIFJZZNSIGSC-MFBYDKHVSA-N
• XLogP: 2.15
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.47
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methyl-N-[(2R)-1-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]propan-2-yl]pentanamide?

The IUPAC name of (2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methyl-N-[(2R)-1-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]propan-2-yl]pentanamide (CID 143172629) is (2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methyl-N-[(2R)-1-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]propan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methyl-N-[(2R)-1-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]propan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methyl-N-[(2R)-1-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]propan-2-yl]pentanamide is C=C/C=C(\N=C)NC[C@@H](C)NC(=O)[C@@H](CC(C)C)[C@@H]1OC(C)(C)OC1=O.

What is the InChIKey of (2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methyl-N-[(2R)-1-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]propan-2-yl]pentanamide?

The InChIKey is VSZIFJZZNSIGSC-MFBYDKHVSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-8-9-15(20-7)21-11-13(4)22-17(23)14(10-12(2)3)16-18(24)26-19(5,6)25-16/h8-9,12-14,16,21H,1,7,10-11H2,2-6H3,(H,22,23)/b15-9+/t13-,14+,16+/m1/s1.

What are the key properties of (2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methyl-N-[(2R)-1-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]propan-2-yl]pentanamide?

(2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methyl-N-[(2R)-1-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]propan-2-yl]pentanamide has a molecular weight of 365.47 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methyl-N-[(2R)-1-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]propan-2-yl]pentanamide is sourced from PubChem (CID 143172629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).