[(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene

C21H35NO4 — CID 145115289

IUPAC[(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene
SMILESCCCC[C@H](C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C.Cc1ccccc1
InChIInChI=1S/C14H27NO4.C7H8/c1-7-8-9-10(2)18-12(16)11(3)15-13(17)19-14(4,5)6;1-7-5-3-2-4-6-7/h10-11H,7-9H2,1-6H3,(H,15,17);2-6H,1H3/t10-,11-;/m0./s1
InChIKeyPRBPFLYQKOUFMN-ACMTZBLWSA-N
MW365.51 g/mol
LogP5.02
Rot. Bonds6

About [(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene

[(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene (PubChem CID 145115289) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is [(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene.

Molecular Properties

Compound Name[(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene
PubChem CID145115289
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name[(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene
SMILESCCCC[C@H](C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C.Cc1ccccc1
InChIInChI=1S/C14H27NO4.C7H8/c1-7-8-9-10(2)18-12(16)11(3)15-13(17)19-14(4,5)6;1-7-5-3-2-4-6-7/h10-11H,7-9H2,1-6H3,(H,15,17);2-6H,1H3/t10-,11-;/m0./s1
InChIKeyPRBPFLYQKOUFMN-ACMTZBLWSA-N
XLogP5.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.51
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 145115183
[(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462634
[(2S,3R)-6-methyl-3-phenylheptan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121463035
[(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135199460
[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462736
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
[(2S)-4,4-dimethylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146590290
[(3S,4R)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102361808
[(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462540
(3-benzyl-4-methyl-4-propoxypentan-2-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121457078
tert-butyl N-[1-[methyl(diphenyl)silyl]pentyl]carbamate
CID 12045291
[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101045686

Frequently Asked Questions

What is the IUPAC name of [(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene?
The IUPAC name of [(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene (CID 145115289) is [(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene.
What is the SMILES notation for [(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene?
The canonical SMILES for [(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene is CCCC[C@H](C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C.Cc1ccccc1.
What is the InChIKey of [(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene?
The InChIKey is PRBPFLYQKOUFMN-ACMTZBLWSA-N. The full InChI is InChI=1S/C14H27NO4.C7H8/c1-7-8-9-10(2)18-12(16)11(3)15-13(17)19-14(4,5)6;1-7-5-3-2-4-6-7/h10-11H,7-9H2,1-6H3,(H,15,17);2-6H,1H3/t10-,11-;/m0./s1.
What are the key properties of [(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene?
[(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene has a molecular weight of 365.51 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene is sourced from PubChem (CID 145115289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).