tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate

C21H39NO7 — CID 101425111

IUPACtert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate
SMILESC[C@H](CCO)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H39NO7/c1-14(11-12-23)13-15(16(24)27-19(2,3)4)22(17(25)28-20(5,6)7)18(26)29-21(8,9)10/h14-15,23H,11-13H2,1-10H3/t14-,15+/m1/s1
InChIKeyWZPDMEQNKPYIMF-CABCVRRESA-N
MW417.54 g/mol
LogP4.28
Rot. Bonds6

About tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate

tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate (PubChem CID 101425111) has the molecular formula C21H39NO7 and a molecular weight of 417.54 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate
PubChem CID101425111
Molecular FormulaC21H39NO7
Molecular Weight417.54 g/mol
Exact Mass417.27
IUPAC Nametert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate
SMILESC[C@H](CCO)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H39NO7/c1-14(11-12-23)13-15(16(24)27-19(2,3)4)22(17(25)28-20(5,6)7)18(26)29-21(8,9)10/h14-15,23H,11-13H2,1-10H3/t14-,15+/m1/s1
InChIKeyWZPDMEQNKPYIMF-CABCVRRESA-N
XLogP4.28
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-oxohexanoate
CID 12003938
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate
CID 151197114
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate
CID 134884144
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxypentanoic acid
CID 137499743
tert-butyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 164725863
7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate
CID 101202390
7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate
CID 11328976
tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate
CID 170188445
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175182168
tert-butyl N-(1-hydroxy-4-methylpentan-3-yl)-N-methylcarbamate
CID 145146307
tert-butyl 2-[(4-hydroxy-2-methylbutyl)-methylamino]acetate
CID 87920779
tert-butyl (2S)-7-[hydroxy(dimethyl)silyl]-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-yloxycarbonylamino]octanoate
CID 89148378

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate?
The IUPAC name of tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate (CID 101425111) is tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate?
The canonical SMILES for tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate is C[C@H](CCO)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate?
The InChIKey is WZPDMEQNKPYIMF-CABCVRRESA-N. The full InChI is InChI=1S/C21H39NO7/c1-14(11-12-23)13-15(16(24)27-19(2,3)4)22(17(25)28-20(5,6)7)18(26)29-21(8,9)10/h14-15,23H,11-13H2,1-10H3/t14-,15+/m1/s1.
What are the key properties of tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate?
tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate has a molecular weight of 417.54 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate is sourced from PubChem (CID 101425111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).