tert-butyl formate;ditert-butyl 2-[(4-amino-4-oxobutyl)carbamoylamino]pentanedioate

C23H43N3O8 — CID 169158995

IUPACtert-butyl formate;ditert-butyl 2-[(4-amino-4-oxobutyl)carbamoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CCC(NC(=O)NCCCC(N)=O)C(=O)OC(C)(C)C.CC(C)(C)OC=O
InChIInChI=1S/C18H33N3O6.C5H10O2/c1-17(2,3)26-14(23)10-9-12(15(24)27-18(4,5)6)21-16(25)20-11-7-8-13(19)22;1-5(2,3)7-4-6/h12H,7-11H2,1-6H3,(H2,19,22)(H2,20,21,25);4H,1-3H3
InChIKeyGPMSMXHQEOESRV-UHFFFAOYSA-N
MW489.61 g/mol
LogP2.34
Rot. Bonds10

About tert-butyl formate;ditert-butyl 2-[(4-amino-4-oxobutyl)carbamoylamino]pentanedioate

tert-butyl formate;ditert-butyl 2-[(4-amino-4-oxobutyl)carbamoylamino]pentanedioate (PubChem CID 169158995) has the molecular formula C23H43N3O8 and a molecular weight of 489.61 g/mol. Its IUPAC name is tert-butyl formate;ditert-butyl 2-[(4-amino-4-oxobutyl)carbamoylamino]pentanedioate.

Molecular Properties

Compound Nametert-butyl formate;ditert-butyl 2-[(4-amino-4-oxobutyl)carbamoylamino]pentanedioate
PubChem CID169158995
Molecular FormulaC23H43N3O8
Molecular Weight489.61 g/mol
Exact Mass489.31
IUPAC Nametert-butyl formate;ditert-butyl 2-[(4-amino-4-oxobutyl)carbamoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CCC(NC(=O)NCCCC(N)=O)C(=O)OC(C)(C)C.CC(C)(C)OC=O
InChIInChI=1S/C18H33N3O6.C5H10O2/c1-17(2,3)26-14(23)10-9-12(15(24)27-18(4,5)6)21-16(25)20-11-7-8-13(19)22;1-5(2,3)7-4-6/h12H,7-11H2,1-6H3,(H2,19,22)(H2,20,21,25);4H,1-3H3
InChIKeyGPMSMXHQEOESRV-UHFFFAOYSA-N
XLogP2.34
TPSA163.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl formate;ditert-butyl 2-[[6-[[8-(5-aminopentylamino)-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 145300742
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 121295139
(2S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 150796173
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 157129145
(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 (2S)-2-[[(2S)-6-[[8-[[(2R)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155005934
ditert-butyl 2-[[6-[(3-(125I)iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 134838156
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate
CID 58099945
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 171651022
ditert-butyl (2R)-2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 172514329
tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
CID 169217783

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;ditert-butyl 2-[(4-amino-4-oxobutyl)carbamoylamino]pentanedioate?
The IUPAC name of tert-butyl formate;ditert-butyl 2-[(4-amino-4-oxobutyl)carbamoylamino]pentanedioate (CID 169158995) is tert-butyl formate;ditert-butyl 2-[(4-amino-4-oxobutyl)carbamoylamino]pentanedioate.
What is the SMILES notation for tert-butyl formate;ditert-butyl 2-[(4-amino-4-oxobutyl)carbamoylamino]pentanedioate?
The canonical SMILES for tert-butyl formate;ditert-butyl 2-[(4-amino-4-oxobutyl)carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CCC(NC(=O)NCCCC(N)=O)C(=O)OC(C)(C)C.CC(C)(C)OC=O.
What is the InChIKey of tert-butyl formate;ditert-butyl 2-[(4-amino-4-oxobutyl)carbamoylamino]pentanedioate?
The InChIKey is GPMSMXHQEOESRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O6.C5H10O2/c1-17(2,3)26-14(23)10-9-12(15(24)27-18(4,5)6)21-16(25)20-11-7-8-13(19)22;1-5(2,3)7-4-6/h12H,7-11H2,1-6H3,(H2,19,22)(H2,20,21,25);4H,1-3H3.
What are the key properties of tert-butyl formate;ditert-butyl 2-[(4-amino-4-oxobutyl)carbamoylamino]pentanedioate?
tert-butyl formate;ditert-butyl 2-[(4-amino-4-oxobutyl)carbamoylamino]pentanedioate has a molecular weight of 489.61 g/mol, XLogP of 2.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;ditert-butyl 2-[(4-amino-4-oxobutyl)carbamoylamino]pentanedioate is sourced from PubChem (CID 169158995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).