[(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H35NO5 — CID 121462540

IUPAC[(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCC(CC)[C@@H](OC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)Oc1ccccc1
InChIInChI=1S/C22H35NO5/c1-8-17(9-2)19(16(4)26-18-13-11-10-12-14-18)27-20(24)15(3)23-21(25)28-22(5,6)7/h10-17,19H,8-9H2,1-7H3,(H,23,25)/t15-,16?,19-/m0/s1
InChIKeyMWVRZNXANPDHJU-QLYZIHHJSA-N
MW393.52 g/mol
LogP4.72
Rot. Bonds9

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

[(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 121462540) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is [(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID121462540
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Name[(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCC(CC)[C@@H](OC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)Oc1ccccc1
InChIInChI=1S/C22H35NO5/c1-8-17(9-2)19(16(4)26-18-13-11-10-12-14-18)27-20(24)15(3)23-21(25)28-22(5,6)7/h10-17,19H,8-9H2,1-7H3,(H,23,25)/t15-,16?,19-/m0/s1
InChIKeyMWVRZNXANPDHJU-QLYZIHHJSA-N
XLogP4.72
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,3R)-4-ethyl-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
[(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462634
[(2S,3R,4R)-4-[(4-fluorophenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121465838
[(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135199460
[(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137444945
[(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)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 121466081
[(2S,3R,4S)-6-methoxy-4-[(4-methoxyphenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121467501
[(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135199505
(3-benzyl-4-methyl-4-propoxypentan-2-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121457078
benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 145115183

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 121462540) is [(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCC(CC)[C@@H](OC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)Oc1ccccc1.
What is the InChIKey of [(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is MWVRZNXANPDHJU-QLYZIHHJSA-N. The full InChI is InChI=1S/C22H35NO5/c1-8-17(9-2)19(16(4)26-18-13-11-10-12-14-18)27-20(24)15(3)23-21(25)28-22(5,6)7/h10-17,19H,8-9H2,1-7H3,(H,23,25)/t15-,16?,19-/m0/s1.
What are the key properties of [(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 393.52 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 121462540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).