ditert-butyl (2S)-2-[[4-(1,3-dioxoisoindol-2-yl)butylamino]carbamoylamino]pentanedioate

C26H38N4O7 — CID 71275598

IUPACditert-butyl (2S)-2-[[4-(1,3-dioxoisoindol-2-yl)butylamino]carbamoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)NNCCCCN1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38N4O7/c1-25(2,3)36-20(31)14-13-19(23(34)37-26(4,5)6)28-24(35)29-27-15-9-10-16-30-21(32)17-11-7-8-12-18(17)22(30)33/h7-8,11-12,19,27H,9-10,13-16H2,1-6H3,(H2,28,29,35)/t19-/m0/s1
InChIKeyGRYSHZDGYMYLHV-IBGZPJMESA-N
MW518.61 g/mol
LogP2.70
Rot. Bonds11

About ditert-butyl (2S)-2-[[4-(1,3-dioxoisoindol-2-yl)butylamino]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[4-(1,3-dioxoisoindol-2-yl)butylamino]carbamoylamino]pentanedioate (PubChem CID 71275598) has the molecular formula C26H38N4O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[4-(1,3-dioxoisoindol-2-yl)butylamino]carbamoylamino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[4-(1,3-dioxoisoindol-2-yl)butylamino]carbamoylamino]pentanedioate
PubChem CID71275598
Molecular FormulaC26H38N4O7
Molecular Weight518.61 g/mol
Exact Mass518.27
IUPAC Nameditert-butyl (2S)-2-[[4-(1,3-dioxoisoindol-2-yl)butylamino]carbamoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)NNCCCCN1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38N4O7/c1-25(2,3)36-20(31)14-13-19(23(34)37-26(4,5)6)28-24(35)29-27-15-9-10-16-30-21(32)17-11-7-8-12-18(17)22(30)33/h7-8,11-12,19,27H,9-10,13-16H2,1-6H3,(H2,28,29,35)/t19-/m0/s1
InChIKeyGRYSHZDGYMYLHV-IBGZPJMESA-N
XLogP2.70
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134843419
ditert-butyl (2S)-2-[[4-(4-azidophenyl)butylamino]carbamoylamino]pentanedioate
CID 155357323
tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate
CID 139517006
ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate
CID 71275672
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]pentanedioate;sulfane
CID 165064031
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
tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate
CID 58099945
tert-butyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]propanoate
CID 134839808
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-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588243
ditert-butyl 2-[[6-[(3-(125I)iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 134838156

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[4-(1,3-dioxoisoindol-2-yl)butylamino]carbamoylamino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[4-(1,3-dioxoisoindol-2-yl)butylamino]carbamoylamino]pentanedioate (CID 71275598) is ditert-butyl (2S)-2-[[4-(1,3-dioxoisoindol-2-yl)butylamino]carbamoylamino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[4-(1,3-dioxoisoindol-2-yl)butylamino]carbamoylamino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[4-(1,3-dioxoisoindol-2-yl)butylamino]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)NNCCCCN1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[4-(1,3-dioxoisoindol-2-yl)butylamino]carbamoylamino]pentanedioate?
The InChIKey is GRYSHZDGYMYLHV-IBGZPJMESA-N. The full InChI is InChI=1S/C26H38N4O7/c1-25(2,3)36-20(31)14-13-19(23(34)37-26(4,5)6)28-24(35)29-27-15-9-10-16-30-21(32)17-11-7-8-12-18(17)22(30)33/h7-8,11-12,19,27H,9-10,13-16H2,1-6H3,(H2,28,29,35)/t19-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[4-(1,3-dioxoisoindol-2-yl)butylamino]carbamoylamino]pentanedioate?
ditert-butyl (2S)-2-[[4-(1,3-dioxoisoindol-2-yl)butylamino]carbamoylamino]pentanedioate has a molecular weight of 518.61 g/mol, XLogP of 2.70, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[4-(1,3-dioxoisoindol-2-yl)butylamino]carbamoylamino]pentanedioate is sourced from PubChem (CID 71275598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).