butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxan-4-ylamino)-4-oxobutanoate

C18H32N2O6 — CID 129226310

IUPACbutyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxan-4-ylamino)-4-oxobutanoate
SMILESCCCCOC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC1CCOCC1
InChIInChI=1S/C18H32N2O6/c1-5-6-9-25-15(21)12-14(20-17(23)26-18(2,3)4)16(22)19-13-7-10-24-11-8-13/h13-14H,5-12H2,1-4H3,(H,19,22)(H,20,23)/t14-/m1/s1
InChIKeyLYBYTHFMZQYYJL-CQSZACIVSA-N
MW372.46 g/mol
LogP1.91
Rot. Bonds8

About butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxan-4-ylamino)-4-oxobutanoate

butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxan-4-ylamino)-4-oxobutanoate (PubChem CID 129226310) has the molecular formula C18H32N2O6 and a molecular weight of 372.46 g/mol. Its IUPAC name is butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxan-4-ylamino)-4-oxobutanoate.

Molecular Properties

Compound Namebutyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxan-4-ylamino)-4-oxobutanoate
PubChem CID129226310
Molecular FormulaC18H32N2O6
Molecular Weight372.46 g/mol
Exact Mass372.23
IUPAC Namebutyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxan-4-ylamino)-4-oxobutanoate
SMILESCCCCOC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC1CCOCC1
InChIInChI=1S/C18H32N2O6/c1-5-6-9-25-15(21)12-14(20-17(23)26-18(2,3)4)16(22)19-13-7-10-24-11-8-13/h13-14H,5-12H2,1-4H3,(H,19,22)(H,20,23)/t14-/m1/s1
InChIKeyLYBYTHFMZQYYJL-CQSZACIVSA-N
XLogP1.91
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxan-4-ylamino)-4-oxobutanoate?
The IUPAC name of butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxan-4-ylamino)-4-oxobutanoate (CID 129226310) is butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxan-4-ylamino)-4-oxobutanoate.
What is the SMILES notation for butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxan-4-ylamino)-4-oxobutanoate?
The canonical SMILES for butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxan-4-ylamino)-4-oxobutanoate is CCCCOC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC1CCOCC1.
What is the InChIKey of butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxan-4-ylamino)-4-oxobutanoate?
The InChIKey is LYBYTHFMZQYYJL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H32N2O6/c1-5-6-9-25-15(21)12-14(20-17(23)26-18(2,3)4)16(22)19-13-7-10-24-11-8-13/h13-14H,5-12H2,1-4H3,(H,19,22)(H,20,23)/t14-/m1/s1.
What are the key properties of butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxan-4-ylamino)-4-oxobutanoate?
butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxan-4-ylamino)-4-oxobutanoate has a molecular weight of 372.46 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxan-4-ylamino)-4-oxobutanoate is sourced from PubChem (CID 129226310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).