[(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C20H31NO5 — CID 121462634

IUPAC[(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCC[C@H](OC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](C)Oc1ccccc1
InChIInChI=1S/C20H31NO5/c1-7-11-17(15(3)24-16-12-9-8-10-13-16)25-18(22)14(2)21-19(23)26-20(4,5)6/h8-10,12-15,17H,7,11H2,1-6H3,(H,21,23)/t14-,15+,17-/m0/s1
InChIKeyJLYLOOZJWLWYGR-UXLLHSPISA-N
MW365.47 g/mol
LogP4.08
Rot. Bonds8

About [(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 121462634) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is [(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID121462634
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name[(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCC[C@H](OC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](C)Oc1ccccc1
InChIInChI=1S/C20H31NO5/c1-7-11-17(15(3)24-16-12-9-8-10-13-16)25-18(22)14(2)21-19(23)26-20(4,5)6/h8-10,12-15,17H,7,11H2,1-6H3,(H,21,23)/t14-,15+,17-/m0/s1
InChIKeyJLYLOOZJWLWYGR-UXLLHSPISA-N
XLogP4.08
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462736
[(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462540
4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate
CID 159281256
[(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate
CID 121462537
benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 145115183
[(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene
CID 145115289
[(3S)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121466032
[(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121455356
[(2S,3R)-3-(4-chloro-3-methoxyphenoxy)hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121466709
[(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135199460
[(2S,3R)-6-methyl-3-phenylheptan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121463035
[(2S,3R,4R)-4-[(4-fluorophenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121465838

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 121462634) is [(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCC[C@H](OC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](C)Oc1ccccc1.
What is the InChIKey of [(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is JLYLOOZJWLWYGR-UXLLHSPISA-N. The full InChI is InChI=1S/C20H31NO5/c1-7-11-17(15(3)24-16-12-9-8-10-13-16)25-18(22)14(2)21-19(23)26-20(4,5)6/h8-10,12-15,17H,7,11H2,1-6H3,(H,21,23)/t14-,15+,17-/m0/s1.
What are the key properties of [(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 365.47 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 121462634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).