2-(aminomethoxy)acetic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate

C27H34N6O17S — CID 158183023

About 2-(aminomethoxy)acetic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate

2-(aminomethoxy)acetic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 158183023) has the molecular formula C27H34N6O17S and a molecular weight of 746.66 g/mol. Its IUPAC name is 2-(aminomethoxy)acetic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

• Compound Name: 2-(aminomethoxy)acetic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
• PubChem CID: 158183023
• Molecular Formula: C27H34N6O17S
• Molecular Weight: 746.66 g/mol
• Exact Mass: 746.17
• IUPAC Name: 2-(aminomethoxy)acetic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
• SMILES: COC(=O)N1C(=O)C=CC1=O.COC(N)=O.NCOCC(=O)O.O=C(CCCN1C(=O)C=CC1=O)ON=S.O=C(O)CCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C8H8N2O4S.C8H9NO4.C6H5NO4.C3H7NO3.C2H5NO2/c11-6-3-4-7(12)10(6)5-1-2-8(13)14-9-15;10-6-3-4-7(11)9(6)5-1-2-8(12)13;1-11-6(10)7-4(8)2-3-5(7)9;4-2-7-1-3(5)6;1-5-2(3)4/h3-4H,1-2,5H2;3-4H,1-2,5H2,(H,12,13);2-3H,1H3;1-2,4H2,(H,5,6);1H3,(H2,3,4)
• InChIKey: FYVBVJKGRYGBMO-UHFFFAOYSA-N
• XLogP: -1.95
• TPSA: 339.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.66
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethoxy)acetic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate?

The IUPAC name of 2-(aminomethoxy)acetic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 158183023) is 2-(aminomethoxy)acetic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate.

What is the SMILES notation for 2-(aminomethoxy)acetic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate?

The canonical SMILES for 2-(aminomethoxy)acetic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate is COC(=O)N1C(=O)C=CC1=O.COC(N)=O.NCOCC(=O)O.O=C(CCCN1C(=O)C=CC1=O)ON=S.O=C(O)CCCN1C(=O)C=CC1=O.

What is the InChIKey of 2-(aminomethoxy)acetic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate?

The InChIKey is FYVBVJKGRYGBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4S.C8H9NO4.C6H5NO4.C3H7NO3.C2H5NO2/c11-6-3-4-7(12)10(6)5-1-2-8(13)14-9-15;10-6-3-4-7(11)9(6)5-1-2-8(12)13;1-11-6(10)7-4(8)2-3-5(7)9;4-2-7-1-3(5)6;1-5-2(3)4/h3-4H,1-2,5H2;3-4H,1-2,5H2,(H,12,13);2-3H,1H3;1-2,4H2,(H,5,6);1H3,(H2,3,4).

What are the key properties of 2-(aminomethoxy)acetic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate?

2-(aminomethoxy)acetic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 746.66 g/mol, XLogP of -1.95, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethoxy)acetic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 158183023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).