methyl (2S,3S)-3-[(2R)-hex-5-en-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C17H31NO5 — CID 90118054

IUPACmethyl (2S,3S)-3-[(2R)-hex-5-en-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESC=CCC[C@@H](C)O[C@@H](CC)[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C17H31NO5/c1-8-10-11-12(3)22-13(9-2)14(15(19)21-7)18-16(20)23-17(4,5)6/h8,12-14H,1,9-11H2,2-7H3,(H,18,20)/t12-,13+,14+/m1/s1
InChIKeyUIPNCPOCOOWQCU-RDBSUJKOSA-N
MW329.44 g/mol
LogP3.20
Rot. Bonds9

About methyl (2S,3S)-3-[(2R)-hex-5-en-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

methyl (2S,3S)-3-[(2R)-hex-5-en-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 90118054) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is methyl (2S,3S)-3-[(2R)-hex-5-en-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[(2R)-hex-5-en-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID90118054
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Namemethyl (2S,3S)-3-[(2R)-hex-5-en-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESC=CCC[C@@H](C)O[C@@H](CC)[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C17H31NO5/c1-8-10-11-12(3)22-13(9-2)14(15(19)21-7)18-16(20)23-17(4,5)6/h8,12-14H,1,9-11H2,2-7H3,(H,18,20)/t12-,13+,14+/m1/s1
InChIKeyUIPNCPOCOOWQCU-RDBSUJKOSA-N
XLogP3.20
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[(2R)-hex-5-en-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of methyl (2S,3S)-3-[(2R)-hex-5-en-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 90118054) is methyl (2S,3S)-3-[(2R)-hex-5-en-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for methyl (2S,3S)-3-[(2R)-hex-5-en-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for methyl (2S,3S)-3-[(2R)-hex-5-en-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is C=CCC[C@@H](C)O[C@@H](CC)[C@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-[(2R)-hex-5-en-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is UIPNCPOCOOWQCU-RDBSUJKOSA-N. The full InChI is InChI=1S/C17H31NO5/c1-8-10-11-12(3)22-13(9-2)14(15(19)21-7)18-16(20)23-17(4,5)6/h8,12-14H,1,9-11H2,2-7H3,(H,18,20)/t12-,13+,14+/m1/s1.
What are the key properties of methyl (2S,3S)-3-[(2R)-hex-5-en-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
methyl (2S,3S)-3-[(2R)-hex-5-en-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 329.44 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[(2R)-hex-5-en-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 90118054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).