[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate

C19H25N3O5S — CID 135757073

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate (PubChem CID 135757073) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate.

Molecular Properties

• Compound Name: [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
• PubChem CID: 135757073
• Molecular Formula: C19H25N3O5S
• Molecular Weight: 407.49 g/mol
• Exact Mass: 407.15
• IUPAC Name: [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
• SMILES: CC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)NC1CC1
• InChI: InChI=1S/C19H25N3O5S/c1-4-11(2)16(19(24)27-12(3)18(23)20-13-9-10-13)21-17-14-7-5-6-8-15(14)28(25,26)22-17/h5-8,11-13,16H,4,9-10H2,1-3H3,(H,20,23)(H,21,22)/t11-,12-,16-/m0/s1
• InChIKey: VQHBPLQDJXZBKC-MKBNYLNASA-N
• XLogP: 1.35
• TPSA: 113.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.49
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate?

The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate (CID 135757073) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate.

What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate?

The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate is CC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)NC1CC1.

What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate?

The InChIKey is VQHBPLQDJXZBKC-MKBNYLNASA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-4-11(2)16(19(24)27-12(3)18(23)20-13-9-10-13)21-17-14-7-5-6-8-15(14)28(25,26)22-17/h5-8,11-13,16H,4,9-10H2,1-3H3,(H,20,23)(H,21,22)/t11-,12-,16-/m0/s1.

What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate?

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate has a molecular weight of 407.49 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate is sourced from PubChem (CID 135757073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).