methyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C17H32N2O7 — CID 101344037

IUPACmethyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)[C@H](CC[C@H](O)CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O7/c1-16(2,3)25-14(22)18-10-11(20)8-9-12(13(21)24-7)19-15(23)26-17(4,5)6/h11-12,20H,8-10H2,1-7H3,(H,18,22)(H,19,23)/t11-,12-/m0/s1
InChIKeyVROJHMIETVWHIE-RYUDHWBXSA-N
MW376.45 g/mol
LogP1.72
Rot. Bonds7

About methyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 101344037) has the molecular formula C17H32N2O7 and a molecular weight of 376.45 g/mol. Its IUPAC name is methyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID101344037
Molecular FormulaC17H32N2O7
Molecular Weight376.45 g/mol
Exact Mass376.22
IUPAC Namemethyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)[C@H](CC[C@H](O)CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O7/c1-16(2,3)25-14(22)18-10-11(20)8-9-12(13(21)24-7)19-15(23)26-17(4,5)6/h11-12,20H,8-10H2,1-7H3,(H,18,22)(H,19,23)/t11-,12-/m0/s1
InChIKeyVROJHMIETVWHIE-RYUDHWBXSA-N
XLogP1.72
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
tert-butyl N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 10241638
methyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate
CID 24813413
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
tert-butyl N-(2-hydroxy-4-iodobutyl)carbamate
CID 91667088
methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 103493270
methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542
tert-butyl N-(2-hydroxyhexyl)carbamate
CID 130004068
tert-butyl 4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87440029
methyl 6-(2-aminopropanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175110455
ethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 100985516

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of methyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 101344037) is methyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for methyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for methyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COC(=O)[C@H](CC[C@H](O)CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is VROJHMIETVWHIE-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H32N2O7/c1-16(2,3)25-14(22)18-10-11(20)8-9-12(13(21)24-7)19-15(23)26-17(4,5)6/h11-12,20H,8-10H2,1-7H3,(H,18,22)(H,19,23)/t11-,12-/m0/s1.
What are the key properties of methyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
methyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 376.45 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 101344037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).