tert-butyl 2-[4-(1,3-dioxoisoindol-2-yl)butyl-(9H-fluoren-9-ylmethoxycarbonylamino)amino]acetate

C33H35N3O6 — CID 101025400

IUPACtert-butyl 2-[4-(1,3-dioxoisoindol-2-yl)butyl-(9H-fluoren-9-ylmethoxycarbonylamino)amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCCCN1C(=O)c2ccccc2C1=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H35N3O6/c1-33(2,3)42-29(37)20-35(18-10-11-19-36-30(38)26-16-8-9-17-27(26)31(36)39)34-32(40)41-21-28-24-14-6-4-12-22(24)23-13-5-7-15-25(23)28/h4-9,12-17,28H,10-11,18-21H2,1-3H3,(H,34,40)
InChIKeyGDAOCVROKXDLBI-UHFFFAOYSA-N
MW569.66 g/mol
LogP5.16
Rot. Bonds10

About tert-butyl 2-[4-(1,3-dioxoisoindol-2-yl)butyl-(9H-fluoren-9-ylmethoxycarbonylamino)amino]acetate

tert-butyl 2-[4-(1,3-dioxoisoindol-2-yl)butyl-(9H-fluoren-9-ylmethoxycarbonylamino)amino]acetate (PubChem CID 101025400) has the molecular formula C33H35N3O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is tert-butyl 2-[4-(1,3-dioxoisoindol-2-yl)butyl-(9H-fluoren-9-ylmethoxycarbonylamino)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(1,3-dioxoisoindol-2-yl)butyl-(9H-fluoren-9-ylmethoxycarbonylamino)amino]acetate
PubChem CID101025400
Molecular FormulaC33H35N3O6
Molecular Weight569.66 g/mol
Exact Mass569.25
IUPAC Nametert-butyl 2-[4-(1,3-dioxoisoindol-2-yl)butyl-(9H-fluoren-9-ylmethoxycarbonylamino)amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCCCN1C(=O)c2ccccc2C1=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H35N3O6/c1-33(2,3)42-29(37)20-35(18-10-11-19-36-30(38)26-16-8-9-17-27(26)31(36)39)34-32(40)41-21-28-24-14-6-4-12-22(24)23-13-5-7-15-25(23)28/h4-9,12-17,28H,10-11,18-21H2,1-3H3,(H,34,40)
InChIKeyGDAOCVROKXDLBI-UHFFFAOYSA-N
XLogP5.16
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[(9H-fluoren-9-ylmethoxycarbonylamino)-(2-methylpropyl)amino]acetate
CID 101025397
2-[(9H-fluoren-9-ylmethoxycarbonylamino)-pentylamino]acetic acid
CID 58152522
tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate
CID 134509436
tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(2-phenylacetyl)amino]acetate
CID 15450756
5-O-tert-butyl 1-O-ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 126640932
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid
CID 118650117
(3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59669590
2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 176800379
(2S)-3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 169035440
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 25132218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(1,3-dioxoisoindol-2-yl)butyl-(9H-fluoren-9-ylmethoxycarbonylamino)amino]acetate?
The IUPAC name of tert-butyl 2-[4-(1,3-dioxoisoindol-2-yl)butyl-(9H-fluoren-9-ylmethoxycarbonylamino)amino]acetate (CID 101025400) is tert-butyl 2-[4-(1,3-dioxoisoindol-2-yl)butyl-(9H-fluoren-9-ylmethoxycarbonylamino)amino]acetate.
What is the SMILES notation for tert-butyl 2-[4-(1,3-dioxoisoindol-2-yl)butyl-(9H-fluoren-9-ylmethoxycarbonylamino)amino]acetate?
The canonical SMILES for tert-butyl 2-[4-(1,3-dioxoisoindol-2-yl)butyl-(9H-fluoren-9-ylmethoxycarbonylamino)amino]acetate is CC(C)(C)OC(=O)CN(CCCCN1C(=O)c2ccccc2C1=O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl 2-[4-(1,3-dioxoisoindol-2-yl)butyl-(9H-fluoren-9-ylmethoxycarbonylamino)amino]acetate?
The InChIKey is GDAOCVROKXDLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O6/c1-33(2,3)42-29(37)20-35(18-10-11-19-36-30(38)26-16-8-9-17-27(26)31(36)39)34-32(40)41-21-28-24-14-6-4-12-22(24)23-13-5-7-15-25(23)28/h4-9,12-17,28H,10-11,18-21H2,1-3H3,(H,34,40).
What are the key properties of tert-butyl 2-[4-(1,3-dioxoisoindol-2-yl)butyl-(9H-fluoren-9-ylmethoxycarbonylamino)amino]acetate?
tert-butyl 2-[4-(1,3-dioxoisoindol-2-yl)butyl-(9H-fluoren-9-ylmethoxycarbonylamino)amino]acetate has a molecular weight of 569.66 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(1,3-dioxoisoindol-2-yl)butyl-(9H-fluoren-9-ylmethoxycarbonylamino)amino]acetate is sourced from PubChem (CID 101025400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).