benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate

C18H25NO4 — CID 10734390

IUPACbenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESC=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-5-6-12-15(19-17(21)23-18(2,3)4)16(20)22-13-14-10-8-7-9-11-14/h5,7-11,15H,1,6,12-13H2,2-4H3,(H,19,21)/t15-/m0/s1
InChIKeyPOLPKBFYDHURKE-HNNXBMFYSA-N
MW319.40 g/mol
LogP3.59
Rot. Bonds7

About benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (PubChem CID 10734390) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
PubChem CID10734390
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namebenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESC=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-5-6-12-15(19-17(21)23-18(2,3)4)16(20)22-13-14-10-8-7-9-11-14/h5,7-11,15H,1,6,12-13H2,2-4H3,(H,19,21)/t15-/m0/s1
InChIKeyPOLPKBFYDHURKE-HNNXBMFYSA-N
XLogP3.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10250236
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 67061831
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
benzyl 4-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66969763
benzyl (2S)-5-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23258206

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (CID 10734390) is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.
What is the SMILES notation for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The canonical SMILES for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The InChIKey is POLPKBFYDHURKE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-5-6-12-15(19-17(21)23-18(2,3)4)16(20)22-13-14-10-8-7-9-11-14/h5,7-11,15H,1,6,12-13H2,2-4H3,(H,19,21)/t15-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate has a molecular weight of 319.40 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is sourced from PubChem (CID 10734390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).