1-O-[(E)-1-aminoethylideneamino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate

C25H29N3O6 — CID 11733336

IUPAC1-O-[(E)-1-aminoethylideneamino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
SMILESC/C(N)=N\OC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H29N3O6/c1-15(26)28-34-23(30)21(13-22(29)33-25(2,3)4)27-24(31)32-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20-21H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t21-/m0/s1
InChIKeyLRBMOBQWGQWAHR-NRFANRHFSA-N
MW467.52 g/mol
LogP3.46
Rot. Bonds7

About 1-O-[(E)-1-aminoethylideneamino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate

1-O-[(E)-1-aminoethylideneamino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate (PubChem CID 11733336) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is 1-O-[(E)-1-aminoethylideneamino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate.

Molecular Properties

Compound Name1-O-[(E)-1-aminoethylideneamino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
PubChem CID11733336
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name1-O-[(E)-1-aminoethylideneamino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
SMILESC/C(N)=N\OC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H29N3O6/c1-15(26)28-34-23(30)21(13-22(29)33-25(2,3)4)27-24(31)32-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20-21H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t21-/m0/s1
InChIKeyLRBMOBQWGQWAHR-NRFANRHFSA-N
XLogP3.46
TPSA129.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-[(E)-(1-amino-2,2-dimethylpropylidene)amino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 10907352
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate
CID 72802897
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
1-O-tert-butyl 4-O-[(Z)-(1,3-diamino-3-oxopropylidene)amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11092433
(2S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 16664841
tert-butyl 4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 126589549
tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 164672229
tert-butyl (3S)-3-[[(3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845929
tert-butyl (3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845928
(3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59669590

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-1-aminoethylideneamino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate?
The IUPAC name of 1-O-[(E)-1-aminoethylideneamino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate (CID 11733336) is 1-O-[(E)-1-aminoethylideneamino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate.
What is the SMILES notation for 1-O-[(E)-1-aminoethylideneamino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate?
The canonical SMILES for 1-O-[(E)-1-aminoethylideneamino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate is C/C(N)=N\OC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-O-[(E)-1-aminoethylideneamino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate?
The InChIKey is LRBMOBQWGQWAHR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-15(26)28-34-23(30)21(13-22(29)33-25(2,3)4)27-24(31)32-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20-21H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t21-/m0/s1.
What are the key properties of 1-O-[(E)-1-aminoethylideneamino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate?
1-O-[(E)-1-aminoethylideneamino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate has a molecular weight of 467.52 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-1-aminoethylideneamino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate is sourced from PubChem (CID 11733336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).