5-[bis(ethoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid

C26H28N2O9 — CID 154728911

IUPAC5-[bis(ethoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
SMILESCCOC(=O)N(C(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OCC
InChIInChI=1S/C26H28N2O9/c1-3-35-25(33)28(26(34)36-4-2)22(29)14-13-21(23(30)31)27-24(32)37-15-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20-21H,3-4,13-15H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyGKHZCPZPRZXHIU-UHFFFAOYSA-N
MW512.52 g/mol
LogP3.90
Rot. Bonds9

About 5-[bis(ethoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid

5-[bis(ethoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid (PubChem CID 154728911) has the molecular formula C26H28N2O9 and a molecular weight of 512.52 g/mol. Its IUPAC name is 5-[bis(ethoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[bis(ethoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
PubChem CID154728911
Molecular FormulaC26H28N2O9
Molecular Weight512.52 g/mol
Exact Mass512.18
IUPAC Name5-[bis(ethoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
SMILESCCOC(=O)N(C(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OCC
InChIInChI=1S/C26H28N2O9/c1-3-35-25(33)28(26(34)36-4-2)22(29)14-13-21(23(30)31)27-24(32)37-15-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20-21H,3-4,13-15H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyGKHZCPZPRZXHIU-UHFFFAOYSA-N
XLogP3.90
TPSA148.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[bis(tetradecoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 154729016
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-5-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 171702819
(2S)-5-deuteriooxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 175932295
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744
4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 122240312
5-anilino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 85181857
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2S)-5-(ethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 90287504
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335

Frequently Asked Questions

What is the IUPAC name of 5-[bis(ethoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?
The IUPAC name of 5-[bis(ethoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid (CID 154728911) is 5-[bis(ethoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-[bis(ethoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-[bis(ethoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid is CCOC(=O)N(C(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OCC.
What is the InChIKey of 5-[bis(ethoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?
The InChIKey is GKHZCPZPRZXHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O9/c1-3-35-25(33)28(26(34)36-4-2)22(29)14-13-21(23(30)31)27-24(32)37-15-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20-21H,3-4,13-15H2,1-2H3,(H,27,32)(H,30,31).
What are the key properties of 5-[bis(ethoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?
5-[bis(ethoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid has a molecular weight of 512.52 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(ethoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid is sourced from PubChem (CID 154728911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).