tert-butyl (2S)-6-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoate;2-methyloxolane

C41H62N2O10 — CID 162219700

IUPACtert-butyl (2S)-6-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoate;2-methyloxolane
SMILESC=CCC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@H](CCCCO)NC(=O)OCc1ccccc1.CC1CCCO1
InChIInChI=1S/C18H27NO5.C18H25NO4.C5H10O/c1-18(2,3)24-16(21)15(11-7-8-12-20)19-17(22)23-13-14-9-5-4-6-10-14;1-5-6-12-15(16(20)23-18(2,3)4)19-17(21)22-13-14-10-8-7-9-11-14;1-5-3-2-4-6-5/h4-6,9-10,15,20H,7-8,11-13H2,1-3H3,(H,19,22);5,7-11,15H,1,6,12-13H2,2-4H3,(H,19,21);5H,2-4H2,1H3/t2*15-;/m00./s1
InChIKeyZTYKGKLOSDHEBR-ZFQYHYQMSA-N
MW742.95 g/mol
LogP7.56
Rot. Bonds15

About tert-butyl (2S)-6-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoate;2-methyloxolane

tert-butyl (2S)-6-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoate;2-methyloxolane (PubChem CID 162219700) has the molecular formula C41H62N2O10 and a molecular weight of 742.95 g/mol. Its IUPAC name is tert-butyl (2S)-6-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoate;2-methyloxolane.

Molecular Properties

Compound Nametert-butyl (2S)-6-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoate;2-methyloxolane
PubChem CID162219700
Molecular FormulaC41H62N2O10
Molecular Weight742.95 g/mol
Exact Mass742.44
IUPAC Nametert-butyl (2S)-6-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoate;2-methyloxolane
SMILESC=CCC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@H](CCCCO)NC(=O)OCc1ccccc1.CC1CCCO1
InChIInChI=1S/C18H27NO5.C18H25NO4.C5H10O/c1-18(2,3)24-16(21)15(11-7-8-12-20)19-17(22)23-13-14-9-5-4-6-10-14;1-5-6-12-15(16(20)23-18(2,3)4)19-17(21)22-13-14-10-8-7-9-11-14;1-5-3-2-4-6-5/h4-6,9-10,15,20H,7-8,11-13H2,1-3H3,(H,19,22);5,7-11,15H,1,6,12-13H2,2-4H3,(H,19,21);5H,2-4H2,1H3/t2*15-;/m00./s1
InChIKeyZTYKGKLOSDHEBR-ZFQYHYQMSA-N
XLogP7.56
TPSA158.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.95
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate
CID 18957231
[[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate
CID 169437028
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 133126490
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
tert-butyl (2S)-4-morpholin-4-yl-2-(phenylmethoxycarbonylamino)butanoate
CID 10595823
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoate;2-methyloxolane?
The IUPAC name of tert-butyl (2S)-6-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoate;2-methyloxolane (CID 162219700) is tert-butyl (2S)-6-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoate;2-methyloxolane.
What is the SMILES notation for tert-butyl (2S)-6-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoate;2-methyloxolane?
The canonical SMILES for tert-butyl (2S)-6-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoate;2-methyloxolane is C=CCC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@H](CCCCO)NC(=O)OCc1ccccc1.CC1CCCO1.
What is the InChIKey of tert-butyl (2S)-6-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoate;2-methyloxolane?
The InChIKey is ZTYKGKLOSDHEBR-ZFQYHYQMSA-N. The full InChI is InChI=1S/C18H27NO5.C18H25NO4.C5H10O/c1-18(2,3)24-16(21)15(11-7-8-12-20)19-17(22)23-13-14-9-5-4-6-10-14;1-5-6-12-15(16(20)23-18(2,3)4)19-17(21)22-13-14-10-8-7-9-11-14;1-5-3-2-4-6-5/h4-6,9-10,15,20H,7-8,11-13H2,1-3H3,(H,19,22);5,7-11,15H,1,6,12-13H2,2-4H3,(H,19,21);5H,2-4H2,1H3/t2*15-;/m00./s1.
What are the key properties of tert-butyl (2S)-6-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoate;2-methyloxolane?
tert-butyl (2S)-6-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoate;2-methyloxolane has a molecular weight of 742.95 g/mol, XLogP of 7.56, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoate;2-methyloxolane is sourced from PubChem (CID 162219700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).