(3-benzyl-4-methyl-4-propoxypentan-2-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H39NO5 — CID 121457078

IUPAC(3-benzyl-4-methyl-4-propoxypentan-2-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCOC(C)(C)C(Cc1ccccc1)C(C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H39NO5/c1-9-15-28-24(7,8)20(16-19-13-11-10-12-14-19)18(3)29-21(26)17(2)25-22(27)30-23(4,5)6/h10-14,17-18,20H,9,15-16H2,1-8H3,(H,25,27)/t17-,18?,20?/m0/s1
InChIKeyIKZFKYGNXDFDGG-ZJRDLVKKSA-N
MW421.58 g/mol
LogP4.90
Rot. Bonds10

About (3-benzyl-4-methyl-4-propoxypentan-2-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(3-benzyl-4-methyl-4-propoxypentan-2-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 121457078) has the molecular formula C24H39NO5 and a molecular weight of 421.58 g/mol. Its IUPAC name is (3-benzyl-4-methyl-4-propoxypentan-2-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(3-benzyl-4-methyl-4-propoxypentan-2-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID121457078
Molecular FormulaC24H39NO5
Molecular Weight421.58 g/mol
Exact Mass421.28
IUPAC Name(3-benzyl-4-methyl-4-propoxypentan-2-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCOC(C)(C)C(Cc1ccccc1)C(C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H39NO5/c1-9-15-28-24(7,8)20(16-19-13-11-10-12-14-19)18(3)29-21(26)17(2)25-22(27)30-23(4,5)6/h10-14,17-18,20H,9,15-16H2,1-8H3,(H,25,27)/t17-,18?,20?/m0/s1
InChIKeyIKZFKYGNXDFDGG-ZJRDLVKKSA-N
XLogP4.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121455356
[(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135199460
[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462736
[(2S,3R,4R)-4-[(4-fluorophenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121465838
[(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462634
[(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462540
benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 145115183
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
[(2S,3R)-6-methyl-3-phenylheptan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121463035
[(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene
CID 145115289
[(2S,3R,4S)-6-methoxy-4-[(4-methoxyphenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121467501
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4-methyl-4-propoxypentan-2-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (3-benzyl-4-methyl-4-propoxypentan-2-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 121457078) is (3-benzyl-4-methyl-4-propoxypentan-2-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (3-benzyl-4-methyl-4-propoxypentan-2-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (3-benzyl-4-methyl-4-propoxypentan-2-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCCOC(C)(C)C(Cc1ccccc1)C(C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of (3-benzyl-4-methyl-4-propoxypentan-2-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is IKZFKYGNXDFDGG-ZJRDLVKKSA-N. The full InChI is InChI=1S/C24H39NO5/c1-9-15-28-24(7,8)20(16-19-13-11-10-12-14-19)18(3)29-21(26)17(2)25-22(27)30-23(4,5)6/h10-14,17-18,20H,9,15-16H2,1-8H3,(H,25,27)/t17-,18?,20?/m0/s1.
What are the key properties of (3-benzyl-4-methyl-4-propoxypentan-2-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(3-benzyl-4-methyl-4-propoxypentan-2-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 421.58 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4-methyl-4-propoxypentan-2-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 121457078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).