[(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C25H33NO5 — CID 121455356

IUPAC[(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H](COc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H33NO5/c1-18(26-24(28)31-25(3,4)5)23(27)30-19(2)21(16-20-12-8-6-9-13-20)17-29-22-14-10-7-11-15-22/h6-15,18-19,21H,16-17H2,1-5H3,(H,26,28)/t18-,19-,21+/m0/s1
InChIKeyFBTBVVVNJSNXGC-IRFCIJBXSA-N
MW427.54 g/mol
LogP4.77
Rot. Bonds9

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

[(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 121455356) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is [(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID121455356
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name[(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H](COc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H33NO5/c1-18(26-24(28)31-25(3,4)5)23(27)30-19(2)21(16-20-12-8-6-9-13-20)17-29-22-14-10-7-11-15-22/h6-15,18-19,21H,16-17H2,1-5H3,(H,26,28)/t18-,19-,21+/m0/s1
InChIKeyFBTBVVVNJSNXGC-IRFCIJBXSA-N
XLogP4.77
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
[(2S,3R,4S)-6-methoxy-4-[(4-methoxyphenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121467501
(3-benzyl-4-methyl-4-propoxypentan-2-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121457078
tert-butyl N-[(2R)-1-phenoxypropan-2-yl]carbamate
CID 10586857
[(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462540
[(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462634
[(2S,3R)-6-methyl-3-phenylheptan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121463035
[(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135199460
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
(2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid
CID 122671557

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 121455356) is [(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H](COc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is FBTBVVVNJSNXGC-IRFCIJBXSA-N. The full InChI is InChI=1S/C25H33NO5/c1-18(26-24(28)31-25(3,4)5)23(27)30-19(2)21(16-20-12-8-6-9-13-20)17-29-22-14-10-7-11-15-22/h6-15,18-19,21H,16-17H2,1-5H3,(H,26,28)/t18-,19-,21+/m0/s1.
What are the key properties of [(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 427.54 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 121455356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).