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

C34H60N6O17S — CID 158186920

IUPAC3-(aminomethoxy)propanoic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESC.C.C.C.C.C.COC(=O)N1C(=O)C=CC1=O.COC(N)=O.NCOCCC(=O)O.O=C(CCCN1C(=O)C=CC1=O)ON=S.O=C(O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C8H8N2O4S.C8H9NO4.C6H5NO4.C4H9NO3.C2H5NO2.6CH4/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;5-3-8-2-1-4(6)7;1-5-2(3)4;;;;;;/h3-4H,1-2,5H2;3-4H,1-2,5H2,(H,12,13);2-3H,1H3;1-3,5H2,(H,6,7);1H3,(H2,3,4);6*1H4
InChIKeyFZGGBXMYCDEMPN-UHFFFAOYSA-N
MW856.95 g/mol
LogP2.26
Rot. Bonds13

About 3-(aminomethoxy)propanoic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate

3-(aminomethoxy)propanoic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 158186920) has the molecular formula C34H60N6O17S and a molecular weight of 856.95 g/mol. Its IUPAC name is 3-(aminomethoxy)propanoic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name3-(aminomethoxy)propanoic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID158186920
Molecular FormulaC34H60N6O17S
Molecular Weight856.95 g/mol
Exact Mass856.37
IUPAC Name3-(aminomethoxy)propanoic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESC.C.C.C.C.C.COC(=O)N1C(=O)C=CC1=O.COC(N)=O.NCOCCC(=O)O.O=C(CCCN1C(=O)C=CC1=O)ON=S.O=C(O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C8H8N2O4S.C8H9NO4.C6H5NO4.C4H9NO3.C2H5NO2.6CH4/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;5-3-8-2-1-4(6)7;1-5-2(3)4;;;;;;/h3-4H,1-2,5H2;3-4H,1-2,5H2,(H,12,13);2-3H,1H3;1-3,5H2,(H,6,7);1H3,(H2,3,4);6*1H4
InChIKeyFZGGBXMYCDEMPN-UHFFFAOYSA-N
XLogP2.26
TPSA339.27 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.95
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 159258551
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;ethoxymethanamine;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;1-pentylpyrrole-2,5-dione
CID 158282163
3-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]propoxy]propanoic acid
CID 168749936
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;hydrochloride
CID 24763401
3-[2-[2-[2-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 162034103
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 162034105
3-[4-[3-[4-(2-carboxyethoxy)butanoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-4-oxobutoxy]propanoic acid
CID 164994487
1-ethoxypropane;methane;methyl 2,5-dioxopyrrole-1-carboxylate;tris(1-pentyl-2,5-dihydropyrrole);1-pentylpyrrole-2,5-dione
CID 158726717
pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69338003
4-(2,5-dioxopyrrol-1-yl)butanoic acid;(Z)-4-oxonon-2-enedioic acid;bis(sulfur trioxide)
CID 160597198
4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 22084354

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethoxy)propanoic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of 3-(aminomethoxy)propanoic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 158186920) is 3-(aminomethoxy)propanoic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for 3-(aminomethoxy)propanoic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for 3-(aminomethoxy)propanoic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate is C.C.C.C.C.C.COC(=O)N1C(=O)C=CC1=O.COC(N)=O.NCOCCC(=O)O.O=C(CCCN1C(=O)C=CC1=O)ON=S.O=C(O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of 3-(aminomethoxy)propanoic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is FZGGBXMYCDEMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4S.C8H9NO4.C6H5NO4.C4H9NO3.C2H5NO2.6CH4/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;5-3-8-2-1-4(6)7;1-5-2(3)4;;;;;;/h3-4H,1-2,5H2;3-4H,1-2,5H2,(H,12,13);2-3H,1H3;1-3,5H2,(H,6,7);1H3,(H2,3,4);6*1H4.
What are the key properties of 3-(aminomethoxy)propanoic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate?
3-(aminomethoxy)propanoic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 856.95 g/mol, XLogP of 2.26, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethoxy)propanoic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 158186920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).