4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate

C20H35N3O11 — CID 162269969

About 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate

4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate (PubChem CID 162269969) has the molecular formula C20H35N3O11 and a molecular weight of 493.51 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate.

Molecular Properties

• Compound Name: 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate
• PubChem CID: 162269969
• Molecular Formula: C20H35N3O11
• Molecular Weight: 493.51 g/mol
• Exact Mass: 493.23
• IUPAC Name: 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate
• SMILES: COCCOC(=O)OCC(C)(COC(=O)[C@H](C)OC(=O)[C@H](C)O)C(=O)OCCCCN=C(N)N
• InChI: InChI=1S/C20H35N3O11/c1-13(24)15(25)34-14(2)16(26)32-11-20(3,12-33-19(28)31-10-9-29-4)17(27)30-8-6-5-7-23-18(21)22/h13-14,24H,5-12H2,1-4H3,(H4,21,22,23)/t13-,14-,20?/m0/s1
• InChIKey: LFYFHGKHAUHKRE-JWDIZXQDSA-N
• XLogP: -0.76
• TPSA: 208.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.51
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate?

The IUPAC name of 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate (CID 162269969) is 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate.

What is the SMILES notation for 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate?

The canonical SMILES for 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate is COCCOC(=O)OCC(C)(COC(=O)[C@H](C)OC(=O)[C@H](C)O)C(=O)OCCCCN=C(N)N.

What is the InChIKey of 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate?

The InChIKey is LFYFHGKHAUHKRE-JWDIZXQDSA-N. The full InChI is InChI=1S/C20H35N3O11/c1-13(24)15(25)34-14(2)16(26)32-11-20(3,12-33-19(28)31-10-9-29-4)17(27)30-8-6-5-7-23-18(21)22/h13-14,24H,5-12H2,1-4H3,(H4,21,22,23)/t13-,14-,20?/m0/s1.

What are the key properties of 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate?

4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate has a molecular weight of 493.51 g/mol, XLogP of -0.76, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate is sourced from PubChem (CID 162269969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).