benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C18H27NO4 — CID 14420168

IUPACbenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-5-6-12-15(19-17(21)23-18(2,3)4)16(20)22-13-14-10-8-7-9-11-14/h7-11,15H,5-6,12-13H2,1-4H3,(H,19,21)/t15-/m0/s1
InChIKeyNYUVHXYZMPPALF-HNNXBMFYSA-N
MW321.42 g/mol
LogP3.81
Rot. Bonds7

About benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 14420168) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID14420168
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namebenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-5-6-12-15(19-17(21)23-18(2,3)4)16(20)22-13-14-10-8-7-9-11-14/h7-11,15H,5-6,12-13H2,1-4H3,(H,19,21)/t15-/m0/s1
InChIKeyNYUVHXYZMPPALF-HNNXBMFYSA-N
XLogP3.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
benzyl (2S)-5-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23258206
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 54104657
dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate
CID 139260871
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 14420168) is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is NYUVHXYZMPPALF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-5-6-12-15(19-17(21)23-18(2,3)4)16(20)22-13-14-10-8-7-9-11-14/h7-11,15H,5-6,12-13H2,1-4H3,(H,19,21)/t15-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 321.42 g/mol, XLogP of 3.81, 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]hexanoate is sourced from PubChem (CID 14420168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).