3-(2,3-dihydroxypropylamino)-4-(2,4,4,5-tetramethylhexan-2-ylamino)cyclobut-3-ene-1,2-dione

C17H30N2O4 — CID 142428061

IUPAC3-(2,3-dihydroxypropylamino)-4-(2,4,4,5-tetramethylhexan-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)C(C)(C)CC(C)(C)Nc1c(NCC(O)CO)c(=O)c1=O
InChIInChI=1S/C17H30N2O4/c1-10(2)16(3,4)9-17(5,6)19-13-12(14(22)15(13)23)18-7-11(21)8-20/h10-11,18-21H,7-9H2,1-6H3
InChIKeyPZIDARWQCOJZFX-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.31
Rot. Bonds9

About 3-(2,3-dihydroxypropylamino)-4-(2,4,4,5-tetramethylhexan-2-ylamino)cyclobut-3-ene-1,2-dione

3-(2,3-dihydroxypropylamino)-4-(2,4,4,5-tetramethylhexan-2-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 142428061) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropylamino)-4-(2,4,4,5-tetramethylhexan-2-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2,3-dihydroxypropylamino)-4-(2,4,4,5-tetramethylhexan-2-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID142428061
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name3-(2,3-dihydroxypropylamino)-4-(2,4,4,5-tetramethylhexan-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)C(C)(C)CC(C)(C)Nc1c(NCC(O)CO)c(=O)c1=O
InChIInChI=1S/C17H30N2O4/c1-10(2)16(3,4)9-17(5,6)19-13-12(14(22)15(13)23)18-7-11(21)8-20/h10-11,18-21H,7-9H2,1-6H3
InChIKeyPZIDARWQCOJZFX-UHFFFAOYSA-N
XLogP1.31
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropylamino)-4-(2,4,4,5-tetramethylhexan-2-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2,3-dihydroxypropylamino)-4-(2,4,4,5-tetramethylhexan-2-ylamino)cyclobut-3-ene-1,2-dione (CID 142428061) is 3-(2,3-dihydroxypropylamino)-4-(2,4,4,5-tetramethylhexan-2-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2,3-dihydroxypropylamino)-4-(2,4,4,5-tetramethylhexan-2-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2,3-dihydroxypropylamino)-4-(2,4,4,5-tetramethylhexan-2-ylamino)cyclobut-3-ene-1,2-dione is CC(C)C(C)(C)CC(C)(C)Nc1c(NCC(O)CO)c(=O)c1=O.
What is the InChIKey of 3-(2,3-dihydroxypropylamino)-4-(2,4,4,5-tetramethylhexan-2-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is PZIDARWQCOJZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-10(2)16(3,4)9-17(5,6)19-13-12(14(22)15(13)23)18-7-11(21)8-20/h10-11,18-21H,7-9H2,1-6H3.
What are the key properties of 3-(2,3-dihydroxypropylamino)-4-(2,4,4,5-tetramethylhexan-2-ylamino)cyclobut-3-ene-1,2-dione?
3-(2,3-dihydroxypropylamino)-4-(2,4,4,5-tetramethylhexan-2-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 326.44 g/mol, XLogP of 1.31, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropylamino)-4-(2,4,4,5-tetramethylhexan-2-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142428061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).