[(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate

C18H27NO6S — CID 134871262

IUPAC[(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate
SMILESC=C[C@@H](OS(C)(=O)=O)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO6S/c1-6-16(25-26(5,21)22)15(19-17(20)24-18(2,3)4)13-23-12-14-10-8-7-9-11-14/h6-11,15-16H,1,12-13H2,2-5H3,(H,19,20)/t15-,16-/m1/s1
InChIKeyRYZQLZWOAOJAPL-HZPDHXFCSA-N
MW385.48 g/mol
LogP2.63
Rot. Bonds9

About [(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate

[(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate (PubChem CID 134871262) has the molecular formula C18H27NO6S and a molecular weight of 385.48 g/mol. Its IUPAC name is [(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate
PubChem CID134871262
Molecular FormulaC18H27NO6S
Molecular Weight385.48 g/mol
Exact Mass385.16
IUPAC Name[(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate
SMILESC=C[C@@H](OS(C)(=O)=O)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO6S/c1-6-16(25-26(5,21)22)15(19-17(20)24-18(2,3)4)13-23-12-14-10-8-7-9-11-14/h6-11,15-16H,1,12-13H2,2-5H3,(H,19,20)/t15-,16-/m1/s1
InChIKeyRYZQLZWOAOJAPL-HZPDHXFCSA-N
XLogP2.63
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate
CID 11466597
tert-butyl N-[(2S,3S)-1-hydroxy-3-phenylmethoxypent-4-en-2-yl]carbamate
CID 130647619
[(2S,3S,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-yl] methanesulfonate
CID 11193512
methyl (4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-6-phenylhex-2-enoate
CID 57199569
tert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate
CID 171548047
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
tert-butyl N-[(2S,3S)-3-hydroxy-5-methylidene-1-phenylmethoxyoctadecan-2-yl]carbamate
CID 101457063
tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate?
The IUPAC name of [(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate (CID 134871262) is [(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate.
What is the SMILES notation for [(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate?
The canonical SMILES for [(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate is C=C[C@@H](OS(C)(=O)=O)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate?
The InChIKey is RYZQLZWOAOJAPL-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H27NO6S/c1-6-16(25-26(5,21)22)15(19-17(20)24-18(2,3)4)13-23-12-14-10-8-7-9-11-14/h6-11,15-16H,1,12-13H2,2-5H3,(H,19,20)/t15-,16-/m1/s1.
What are the key properties of [(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate?
[(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate has a molecular weight of 385.48 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate is sourced from PubChem (CID 134871262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).