ditert-butyl 2-[[3-[(2-azidoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate

C23H39N5O8 — CID 122617262

IUPACditert-butyl 2-[[3-[(2-azidoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CCC(NC(=O)CC(NC(=O)CN=[N+]=[N-])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H39N5O8/c1-21(2,3)34-18(31)11-10-14(19(32)35-22(4,5)6)26-16(29)12-15(20(33)36-23(7,8)9)27-17(30)13-25-28-24/h14-15H,10-13H2,1-9H3,(H,26,29)(H,27,30)
InChIKeyCOKRLTFYSREDJG-UHFFFAOYSA-N
MW513.59 g/mol
LogP2.46
Rot. Bonds11

About ditert-butyl 2-[[3-[(2-azidoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate

ditert-butyl 2-[[3-[(2-azidoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate (PubChem CID 122617262) has the molecular formula C23H39N5O8 and a molecular weight of 513.59 g/mol. Its IUPAC name is ditert-butyl 2-[[3-[(2-azidoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[[3-[(2-azidoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate
PubChem CID122617262
Molecular FormulaC23H39N5O8
Molecular Weight513.59 g/mol
Exact Mass513.28
IUPAC Nameditert-butyl 2-[[3-[(2-azidoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CCC(NC(=O)CC(NC(=O)CN=[N+]=[N-])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H39N5O8/c1-21(2,3)34-18(31)11-10-14(19(32)35-22(4,5)6)26-16(29)12-15(20(33)36-23(7,8)9)27-17(30)13-25-28-24/h14-15H,10-13H2,1-9H3,(H,26,29)(H,27,30)
InChIKeyCOKRLTFYSREDJG-UHFFFAOYSA-N
XLogP2.46
TPSA185.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoate
CID 121333114
ditert-butyl (2S)-2-[[2-[(3aR,4S,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]amino]pentanedioate
CID 10951543
1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate
CID 168721515
(4R)-4-[[(2R)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 164851528
ditert-butyl (2R)-2-[[methyl(methyliminomethyl)carbamoyl]amino]pentanedioate
CID 177268561
(2S)-2-[(2-azidoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 101413014
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid
CID 121333070
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 157129145
5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 174631288
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) 2-[[2-[(2-bromoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 90734893
tert-butyl 18-[[(2S)-5-(methylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
CID 156645997

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[3-[(2-azidoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate?
The IUPAC name of ditert-butyl 2-[[3-[(2-azidoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate (CID 122617262) is ditert-butyl 2-[[3-[(2-azidoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate.
What is the SMILES notation for ditert-butyl 2-[[3-[(2-azidoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate?
The canonical SMILES for ditert-butyl 2-[[3-[(2-azidoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate is CC(C)(C)OC(=O)CCC(NC(=O)CC(NC(=O)CN=[N+]=[N-])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[[3-[(2-azidoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate?
The InChIKey is COKRLTFYSREDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O8/c1-21(2,3)34-18(31)11-10-14(19(32)35-22(4,5)6)26-16(29)12-15(20(33)36-23(7,8)9)27-17(30)13-25-28-24/h14-15H,10-13H2,1-9H3,(H,26,29)(H,27,30).
What are the key properties of ditert-butyl 2-[[3-[(2-azidoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate?
ditert-butyl 2-[[3-[(2-azidoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate has a molecular weight of 513.59 g/mol, XLogP of 2.46, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[3-[(2-azidoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate is sourced from PubChem (CID 122617262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).