(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-(2-methoxyethoxy)ethyl]amino]pentanedioic acid

C25H29NO8 — CID 54036337

IUPAC(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-(2-methoxyethoxy)ethyl]amino]pentanedioic acid
SMILESCOCCOCCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C25H29NO8/c1-32-14-15-33-13-12-26(22(24(29)30)10-11-23(27)28)25(31)34-16-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,21-22H,10-16H2,1H3,(H,27,28)(H,29,30)/t22-/m0/s1
InChIKeyLJFOIDXNPZAOIL-QFIPXVFZSA-N
MW471.51 g/mol
LogP3.22
Rot. Bonds13

About (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-(2-methoxyethoxy)ethyl]amino]pentanedioic acid

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-(2-methoxyethoxy)ethyl]amino]pentanedioic acid (PubChem CID 54036337) has the molecular formula C25H29NO8 and a molecular weight of 471.51 g/mol. Its IUPAC name is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-(2-methoxyethoxy)ethyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-(2-methoxyethoxy)ethyl]amino]pentanedioic acid
PubChem CID54036337
Molecular FormulaC25H29NO8
Molecular Weight471.51 g/mol
Exact Mass471.19
IUPAC Name(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-(2-methoxyethoxy)ethyl]amino]pentanedioic acid
SMILESCOCCOCCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C25H29NO8/c1-32-14-15-33-13-12-26(22(24(29)30)10-11-23(27)28)25(31)34-16-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,21-22H,10-16H2,1H3,(H,27,28)(H,29,30)/t22-/m0/s1
InChIKeyLJFOIDXNPZAOIL-QFIPXVFZSA-N
XLogP3.22
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoic acid
CID 67605686
(2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]pentanedioic acid
CID 129110739
(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(3-methoxy-3-oxopropyl)amino]-5-oxopentanoic acid
CID 129031092
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(3-methylbutyl)amino]-3-sulfanylpropanoic acid
CID 155906592
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-methylpentanoic acid
CID 106676038
(4S)-5-amino-4-[(3,5-difluorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-oxopentanoic acid
CID 67335091
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid
CID 104881865
(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 172915965
(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid
CID 176636844
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 175828147
2-[9H-fluoren-9-ylmethoxycarbonyl(1-hydroxyethyl)amino]acetic acid
CID 22364292
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171617165

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-(2-methoxyethoxy)ethyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-(2-methoxyethoxy)ethyl]amino]pentanedioic acid (CID 54036337) is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-(2-methoxyethoxy)ethyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-(2-methoxyethoxy)ethyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-(2-methoxyethoxy)ethyl]amino]pentanedioic acid is COCCOCCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-(2-methoxyethoxy)ethyl]amino]pentanedioic acid?
The InChIKey is LJFOIDXNPZAOIL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29NO8/c1-32-14-15-33-13-12-26(22(24(29)30)10-11-23(27)28)25(31)34-16-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,21-22H,10-16H2,1H3,(H,27,28)(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-(2-methoxyethoxy)ethyl]amino]pentanedioic acid?
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-(2-methoxyethoxy)ethyl]amino]pentanedioic acid has a molecular weight of 471.51 g/mol, XLogP of 3.22, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-(2-methoxyethoxy)ethyl]amino]pentanedioic acid is sourced from PubChem (CID 54036337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).