3-hydroxypropyl (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate

C15H27NO5 — CID 170066211

IUPAC3-hydroxypropyl (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESC=C(C)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCCCO
InChIInChI=1S/C15H27NO5/c1-11(2)7-8-12(13(18)20-10-6-9-17)16-14(19)21-15(3,4)5/h12,17H,1,6-10H2,2-5H3,(H,16,19)/t12-/m1/s1
InChIKeyBZLOQWGJEMKOPB-GFCCVEGCSA-N
MW301.38 g/mol
LogP2.16
Rot. Bonds8

About 3-hydroxypropyl (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate

3-hydroxypropyl (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (PubChem CID 170066211) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is 3-hydroxypropyl (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.

Molecular Properties

Compound Name3-hydroxypropyl (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
PubChem CID170066211
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name3-hydroxypropyl (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESC=C(C)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCCCO
InChIInChI=1S/C15H27NO5/c1-11(2)7-8-12(13(18)20-10-6-9-17)16-14(19)21-15(3,4)5/h12,17H,1,6-10H2,2-5H3,(H,16,19)/t12-/m1/s1
InChIKeyBZLOQWGJEMKOPB-GFCCVEGCSA-N
XLogP2.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 122173600
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769
tert-butyl (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 86315819
tert-butyl (2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10924706
3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 91976944
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
2-methylprop-2-enyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 24766111
bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 59287598
2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 10539205
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
2-methylprop-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11748703

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The IUPAC name of 3-hydroxypropyl (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (CID 170066211) is 3-hydroxypropyl (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.
What is the SMILES notation for 3-hydroxypropyl (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The canonical SMILES for 3-hydroxypropyl (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is C=C(C)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The InChIKey is BZLOQWGJEMKOPB-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H27NO5/c1-11(2)7-8-12(13(18)20-10-6-9-17)16-14(19)21-15(3,4)5/h12,17H,1,6-10H2,2-5H3,(H,16,19)/t12-/m1/s1.
What are the key properties of 3-hydroxypropyl (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
3-hydroxypropyl (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate has a molecular weight of 301.38 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is sourced from PubChem (CID 170066211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).