(2S)-5-(ethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid

C22H22N2O5 — CID 90287504

IUPAC(2S)-5-(ethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
SMILESC/C=N/C(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H22N2O5/c1-2-23-20(25)12-11-19(21(26)27)24-22(28)29-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-10,18-19H,11-13H2,1H3,(H,24,28)(H,26,27)/b23-2+/t19-/m0/s1
InChIKeyWIQLIJNUHHGIAR-CZJNNTDQSA-N
MW394.43 g/mol
LogP3.38
Rot. Bonds7

About (2S)-5-(ethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid

(2S)-5-(ethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid (PubChem CID 90287504) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (2S)-5-(ethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-(ethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
PubChem CID90287504
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(2S)-5-(ethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
SMILESC/C=N/C(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H22N2O5/c1-2-23-20(25)12-11-19(21(26)27)24-22(28)29-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-10,18-19H,11-13H2,1H3,(H,24,28)(H,26,27)/b23-2+/t19-/m0/s1
InChIKeyWIQLIJNUHHGIAR-CZJNNTDQSA-N
XLogP3.38
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2S)-5-deuteriooxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 175932295
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoic acid
CID 22849769
5-anilino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 85181857
(2S)-5-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 171702819
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
5-[bis(ethoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 154728911
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(ethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-(ethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid (CID 90287504) is (2S)-5-(ethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-(ethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-(ethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid is C/C=N/C(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-5-(ethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?
The InChIKey is WIQLIJNUHHGIAR-CZJNNTDQSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-2-23-20(25)12-11-19(21(26)27)24-22(28)29-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-10,18-19H,11-13H2,1H3,(H,24,28)(H,26,27)/b23-2+/t19-/m0/s1.
What are the key properties of (2S)-5-(ethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?
(2S)-5-(ethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid has a molecular weight of 394.43 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(ethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid is sourced from PubChem (CID 90287504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).