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

C21H37NO7 — CID 12003938

IUPACtert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-oxohexanoate
SMILESC[C@H](CC=O)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO7/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/h12,14-15H,11,13H2,1-10H3/t14-,15+/m1/s1
InChIKeyWSMMRFXLPHTJRH-CABCVRRESA-N
MW415.53 g/mol
LogP4.48
Rot. Bonds6

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

tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-oxohexanoate (PubChem CID 12003938) has the molecular formula C21H37NO7 and a molecular weight of 415.53 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-oxohexanoate
PubChem CID12003938
Molecular FormulaC21H37NO7
Molecular Weight415.53 g/mol
Exact Mass415.26
IUPAC Nametert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-oxohexanoate
SMILESC[C@H](CC=O)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO7/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/h12,14-15H,11,13H2,1-10H3/t14-,15+/m1/s1
InChIKeyWSMMRFXLPHTJRH-CABCVRRESA-N
XLogP4.48
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate
CID 101425111
methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate
CID 57327500
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
tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate
CID 170188445
tert-butyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 164725863
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-5-oxopentanoate
CID 10788315
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
4-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 11761243
ethyl (2S)-2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate
CID 102120259
ethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethoxypropanoate
CID 12968906

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-oxohexanoate?
The IUPAC name of tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-oxohexanoate (CID 12003938) is tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-oxohexanoate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-oxohexanoate?
The canonical SMILES for tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-oxohexanoate is C[C@H](CC=O)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]-4-methyl-6-oxohexanoate?
The InChIKey is WSMMRFXLPHTJRH-CABCVRRESA-N. The full InChI is InChI=1S/C21H37NO7/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/h12,14-15H,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]-4-methyl-6-oxohexanoate?
tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-oxohexanoate has a molecular weight of 415.53 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 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]-4-methyl-6-oxohexanoate is sourced from PubChem (CID 12003938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).