tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate

C21H37N3O6 — CID 164668956

IUPACtert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)NCCCC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H37N3O6/c1-14(2)17(26)22-12-10-9-11-15(18(27)29-20(3,4)5)24-16(25)13-23-19(28)30-21(6,7)8/h15H,1,9-13H2,2-8H3,(H,22,26)(H,23,28)(H,24,25)/t15-/m0/s1
InChIKeyXIHZSCIFKBJRAL-HNNXBMFYSA-N
MW427.54 g/mol
LogP2.20
Rot. Bonds10

About tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate

tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate (PubChem CID 164668956) has the molecular formula C21H37N3O6 and a molecular weight of 427.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
PubChem CID164668956
Molecular FormulaC21H37N3O6
Molecular Weight427.54 g/mol
Exact Mass427.27
IUPAC Nametert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)NCCCC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H37N3O6/c1-14(2)17(26)22-12-10-9-11-15(18(27)29-20(3,4)5)24-16(25)13-23-19(28)30-21(6,7)8/h15H,1,9-13H2,2-8H3,(H,22,26)(H,23,28)(H,24,25)/t15-/m0/s1
InChIKeyXIHZSCIFKBJRAL-HNNXBMFYSA-N
XLogP2.20
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 132564433
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164668750
tert-butyl (2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoate
CID 164668751
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164668953
Boc-D-Pra-(1).Boc-Lys(1)-OtBu
CID 101524496
tert-butyl (2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoate
CID 102480878
Boc-Ala-Gly-Leu(4,5-dehydro)-OtBu
CID 135029416
Boc-DL-Pra-(1).Boc-Lys(1)-OtBu
CID 139250935
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate
CID 154721795
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate
CID 154721799
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164668954
[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 164668955

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate (CID 164668956) is tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate is C=C(C)C(=O)NCCCC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate?
The InChIKey is XIHZSCIFKBJRAL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H37N3O6/c1-14(2)17(26)22-12-10-9-11-15(18(27)29-20(3,4)5)24-16(25)13-23-19(28)30-21(6,7)8/h15H,1,9-13H2,2-8H3,(H,22,26)(H,23,28)(H,24,25)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate?
tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate has a molecular weight of 427.54 g/mol, XLogP of 2.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate is sourced from PubChem (CID 164668956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).