methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate;hydrate

C19H33N3O7 — CID 139176935

About methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate;hydrate

methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate;hydrate (PubChem CID 139176935) has the molecular formula C19H33N3O7 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate;hydrate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate;hydrate
• PubChem CID: 139176935
• Molecular Formula: C19H33N3O7
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.23
• IUPAC Name: methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate;hydrate
• SMILES: COC(=O)[C@H](C)NC(=O)[C@H]1CC=CC[C@H]1NC(=O)[C@H](C)NC(=O)OC(C)(C)C.O
• InChI: InChI=1S/C19H31N3O6.H2O/c1-11(21-18(26)28-19(3,4)5)15(23)22-14-10-8-7-9-13(14)16(24)20-12(2)17(25)27-6;/h7-8,11-14H,9-10H2,1-6H3,(H,20,24)(H,21,26)(H,22,23);1H2/t11-,12-,13-,14+;/m0./s1
• InChIKey: KZKBPXUSASELBP-YXCQRQMQSA-N
• XLogP: 0.20
• TPSA: 154.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate;hydrate?

The IUPAC name of methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate;hydrate (CID 139176935) is methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate;hydrate.

What is the SMILES notation for methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate;hydrate?

The canonical SMILES for methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate;hydrate is COC(=O)[C@H](C)NC(=O)[C@H]1CC=CC[C@H]1NC(=O)[C@H](C)NC(=O)OC(C)(C)C.O.

What is the InChIKey of methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate;hydrate?

The InChIKey is KZKBPXUSASELBP-YXCQRQMQSA-N. The full InChI is InChI=1S/C19H31N3O6.H2O/c1-11(21-18(26)28-19(3,4)5)15(23)22-14-10-8-7-9-13(14)16(24)20-12(2)17(25)27-6;/h7-8,11-14H,9-10H2,1-6H3,(H,20,24)(H,21,26)(H,22,23);1H2/t11-,12-,13-,14+;/m0./s1.

What are the key properties of methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate;hydrate?

methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate;hydrate has a molecular weight of 415.49 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate;hydrate is sourced from PubChem (CID 139176935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).