2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-(oxan-4-yl)butanoic acid

C18H32N2O6 — CID 71060540

IUPAC2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-(oxan-4-yl)butanoic acid
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)NC(CCC1CCOCC1)C(=O)O
InChIInChI=1S/C18H32N2O6/c1-17(2,3)26-16(24)20-18(4,5)15(23)19-13(14(21)22)7-6-12-8-10-25-11-9-12/h12-13H,6-11H2,1-5H3,(H,19,23)(H,20,24)(H,21,22)
InChIKeyLRLYFTUGTHQAAB-UHFFFAOYSA-N
MW372.46 g/mol
LogP2.07
Rot. Bonds7

About 2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-(oxan-4-yl)butanoic acid

2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-(oxan-4-yl)butanoic acid (PubChem CID 71060540) has the molecular formula C18H32N2O6 and a molecular weight of 372.46 g/mol. Its IUPAC name is 2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-(oxan-4-yl)butanoic acid.

Molecular Properties

Compound Name2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-(oxan-4-yl)butanoic acid
PubChem CID71060540
Molecular FormulaC18H32N2O6
Molecular Weight372.46 g/mol
Exact Mass372.23
IUPAC Name2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-(oxan-4-yl)butanoic acid
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)NC(CCC1CCOCC1)C(=O)O
InChIInChI=1S/C18H32N2O6/c1-17(2,3)26-16(24)20-18(4,5)15(23)19-13(14(21)22)7-6-12-8-10-25-11-9-12/h12-13H,6-11H2,1-5H3,(H,19,23)(H,20,24)(H,21,22)
InChIKeyLRLYFTUGTHQAAB-UHFFFAOYSA-N
XLogP2.07
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-(oxan-4-yl)butanoic acid?
The IUPAC name of 2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-(oxan-4-yl)butanoic acid (CID 71060540) is 2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-(oxan-4-yl)butanoic acid.
What is the SMILES notation for 2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-(oxan-4-yl)butanoic acid?
The canonical SMILES for 2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-(oxan-4-yl)butanoic acid is CC(C)(C)OC(=O)NC(C)(C)C(=O)NC(CCC1CCOCC1)C(=O)O.
What is the InChIKey of 2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-(oxan-4-yl)butanoic acid?
The InChIKey is LRLYFTUGTHQAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O6/c1-17(2,3)26-16(24)20-18(4,5)15(23)19-13(14(21)22)7-6-12-8-10-25-11-9-12/h12-13H,6-11H2,1-5H3,(H,19,23)(H,20,24)(H,21,22).
What are the key properties of 2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-(oxan-4-yl)butanoic acid?
2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-(oxan-4-yl)butanoic acid has a molecular weight of 372.46 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-(oxan-4-yl)butanoic acid is sourced from PubChem (CID 71060540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).