[(2S,3R)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H35NO5 — CID 121462507

IUPAC[(2S,3R)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCO[C@@H](C)[C@H](OC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C18H35NO5/c1-9-10-11-22-14(5)15(12(2)3)23-16(20)13(4)19-17(21)24-18(6,7)8/h12-15H,9-11H2,1-8H3,(H,19,21)/t13-,14-,15+/m0/s1
InChIKeyRZLCKANJAOIMTR-SOUVJXGZSA-N
MW345.48 g/mol
LogP3.67
Rot. Bonds9

About [(2S,3R)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(2S,3R)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 121462507) has the molecular formula C18H35NO5 and a molecular weight of 345.48 g/mol. Its IUPAC name is [(2S,3R)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(2S,3R)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID121462507
Molecular FormulaC18H35NO5
Molecular Weight345.48 g/mol
Exact Mass345.25
IUPAC Name[(2S,3R)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCO[C@@H](C)[C@H](OC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C18H35NO5/c1-9-10-11-22-14(5)15(12(2)3)23-16(20)13(4)19-17(21)24-18(6,7)8/h12-15H,9-11H2,1-8H3,(H,19,21)/t13-,14-,15+/m0/s1
InChIKeyRZLCKANJAOIMTR-SOUVJXGZSA-N
XLogP3.67
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S)-2-methyl-4-propoxypentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462541
benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 145115183
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
2-aminoethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91323049
[(3S,4R)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102361808
tert-butyl N-[1-(butylamino)-1-oxopropan-2-yl]carbamate
CID 10824212
[(2S)-4,4-dimethylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146590290
[(3S)-pent-1-en-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174331482
pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90819509
[(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137444945
[(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene
CID 145115289
tert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-butoxypropyl]carbamate
CID 142301301

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(2S,3R)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 121462507) is [(2S,3R)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(2S,3R)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(2S,3R)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCCCO[C@@H](C)[C@H](OC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of [(2S,3R)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is RZLCKANJAOIMTR-SOUVJXGZSA-N. The full InChI is InChI=1S/C18H35NO5/c1-9-10-11-22-14(5)15(12(2)3)23-16(20)13(4)19-17(21)24-18(6,7)8/h12-15H,9-11H2,1-8H3,(H,19,21)/t13-,14-,15+/m0/s1.
What are the key properties of [(2S,3R)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(2S,3R)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 345.48 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 121462507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).