methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(2-methylprop-2-enoxy)pentan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate

C25H37NO8 — CID 86701296

IUPACmethyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(2-methylprop-2-enoxy)pentan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate
SMILESC=C(C)CO[C@@H]([C@H](C)OC[C@H](NC(=O)OCc1ccccc1)C(=O)OC)[C@H](CO)OCC(=C)C
InChIInChI=1S/C25H37NO8/c1-17(2)13-32-22(12-27)23(33-14-18(3)4)19(5)31-16-21(24(28)30-6)26-25(29)34-15-20-10-8-7-9-11-20/h7-11,19,21-23,27H,1,3,12-16H2,2,4-6H3,(H,26,29)/t19-,21-,22-,23-/m0/s1
InChIKeyBEJQKGZJRBGOEY-UDIDDNNKSA-N
MW479.57 g/mol
LogP2.77
Rot. Bonds16

About methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(2-methylprop-2-enoxy)pentan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(2-methylprop-2-enoxy)pentan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 86701296) has the molecular formula C25H37NO8 and a molecular weight of 479.57 g/mol. Its IUPAC name is methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(2-methylprop-2-enoxy)pentan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(2-methylprop-2-enoxy)pentan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID86701296
Molecular FormulaC25H37NO8
Molecular Weight479.57 g/mol
Exact Mass479.25
IUPAC Namemethyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(2-methylprop-2-enoxy)pentan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate
SMILESC=C(C)CO[C@@H]([C@H](C)OC[C@H](NC(=O)OCc1ccccc1)C(=O)OC)[C@H](CO)OCC(=C)C
InChIInChI=1S/C25H37NO8/c1-17(2)13-32-22(12-27)23(33-14-18(3)4)19(5)31-16-21(24(28)30-6)26-25(29)34-15-20-10-8-7-9-11-20/h7-11,19,21-23,27H,1,3,12-16H2,2,4-6H3,(H,26,29)/t19-,21-,22-,23-/m0/s1
InChIKeyBEJQKGZJRBGOEY-UDIDDNNKSA-N
XLogP2.77
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123538542
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
(2S,3S,4S)-2,3-bis(phenylmethoxy)pentane-1,4-diol;methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[(2S,3S,4S)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158764056
methyl (2R)-3-(1-chloropropan-2-yloxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 67268964
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate
CID 175774045
methyl (2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14777794
methyl (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(2-methylprop-2-enoxy)pentan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(2-methylprop-2-enoxy)pentan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate (CID 86701296) is methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(2-methylprop-2-enoxy)pentan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(2-methylprop-2-enoxy)pentan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(2-methylprop-2-enoxy)pentan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate is C=C(C)CO[C@@H]([C@H](C)OC[C@H](NC(=O)OCc1ccccc1)C(=O)OC)[C@H](CO)OCC(=C)C.
What is the InChIKey of methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(2-methylprop-2-enoxy)pentan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is BEJQKGZJRBGOEY-UDIDDNNKSA-N. The full InChI is InChI=1S/C25H37NO8/c1-17(2)13-32-22(12-27)23(33-14-18(3)4)19(5)31-16-21(24(28)30-6)26-25(29)34-15-20-10-8-7-9-11-20/h7-11,19,21-23,27H,1,3,12-16H2,2,4-6H3,(H,26,29)/t19-,21-,22-,23-/m0/s1.
What are the key properties of methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(2-methylprop-2-enoxy)pentan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(2-methylprop-2-enoxy)pentan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 479.57 g/mol, XLogP of 2.77, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(2-methylprop-2-enoxy)pentan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 86701296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).