2-[[1-(2-methylbutoxy)-3-sulfooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate

C14H25NO9S — CID 58252686

IUPAC2-[[1-(2-methylbutoxy)-3-sulfooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OC(COCC(C)CC)COS(=O)(=O)O
InChIInChI=1S/C14H25NO9S/c1-4-11(3)8-21-9-12(10-23-25(18,19)20)24-14(17)15-6-7-22-13(16)5-2/h5,11-12H,2,4,6-10H2,1,3H3,(H,15,17)(H,18,19,20)
InChIKeyPGGZFWIAKMVQJE-UHFFFAOYSA-N
MW383.42 g/mol
LogP0.69
Rot. Bonds13

About 2-[[1-(2-methylbutoxy)-3-sulfooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate

2-[[1-(2-methylbutoxy)-3-sulfooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate (PubChem CID 58252686) has the molecular formula C14H25NO9S and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-[[1-(2-methylbutoxy)-3-sulfooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[1-(2-methylbutoxy)-3-sulfooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate
PubChem CID58252686
Molecular FormulaC14H25NO9S
Molecular Weight383.42 g/mol
Exact Mass383.13
IUPAC Name2-[[1-(2-methylbutoxy)-3-sulfooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OC(COCC(C)CC)COS(=O)(=O)O
InChIInChI=1S/C14H25NO9S/c1-4-11(3)8-21-9-12(10-23-25(18,19)20)24-14(17)15-6-7-22-13(16)5-2/h5,11-12H,2,4,6-10H2,1,3H3,(H,15,17)(H,18,19,20)
InChIKeyPGGZFWIAKMVQJE-UHFFFAOYSA-N
XLogP0.69
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[1-(2-methylbutoxy)-3-sulfooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-(2-methylbutoxy)-3-sulfinooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate
CID 58502698
potassium [3-(2-methylbutoxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] sulfite
CID 58502697
2-[2-(2-methylbutoxy)ethoxycarbonylamino]ethyl prop-2-enoate
CID 58252677
tris(2-(1,3-dipropoxypropan-2-yloxycarbonylamino)ethyl 2-methylprop-2-enoate);tris(2-(1,3-dipropoxypropan-2-yloxycarbonylamino)ethyl prop-2-enoate)
CID 160716553
2-[1-[2-[2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl prop-2-enoate
CID 153411308
2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl 2-methylbutanoate
CID 58435878
2-(1-methoxypropan-2-yloxycarbonylamino)ethyl prop-2-enoate
CID 170150798
2-(2-methylpropanoylamino)ethyl prop-2-enoate
CID 45120227
2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate
CID 140648691
2-(octoxycarbonylamino)ethyl prop-2-enoate
CID 101151020
4-methylhexyl prop-2-enoate
CID 58980362
[3-[4-(3-acetyloxy-2-hydroxypropoxy)butoxy]-2-(butylcarbamoyloxy)propyl] prop-2-enoate
CID 123668303

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methylbutoxy)-3-sulfooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate?
The IUPAC name of 2-[[1-(2-methylbutoxy)-3-sulfooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate (CID 58252686) is 2-[[1-(2-methylbutoxy)-3-sulfooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[1-(2-methylbutoxy)-3-sulfooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate?
The canonical SMILES for 2-[[1-(2-methylbutoxy)-3-sulfooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)OC(COCC(C)CC)COS(=O)(=O)O.
What is the InChIKey of 2-[[1-(2-methylbutoxy)-3-sulfooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate?
The InChIKey is PGGZFWIAKMVQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO9S/c1-4-11(3)8-21-9-12(10-23-25(18,19)20)24-14(17)15-6-7-22-13(16)5-2/h5,11-12H,2,4,6-10H2,1,3H3,(H,15,17)(H,18,19,20).
What are the key properties of 2-[[1-(2-methylbutoxy)-3-sulfooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate?
2-[[1-(2-methylbutoxy)-3-sulfooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate has a molecular weight of 383.42 g/mol, XLogP of 0.69, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methylbutoxy)-3-sulfooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate is sourced from PubChem (CID 58252686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).