3-[4-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]imidazol-1-yl]propanoic acid

C24H26N4O4 — CID 130432249

IUPAC3-[4-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]imidazol-1-yl]propanoic acid
SMILESCN(Cc1cn(CCC(=O)O)cn1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H26N4O4/c1-26(13-17-14-28(16-25-17)12-11-23(29)30)27(2)24(31)32-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,14,16,22H,11-13,15H2,1-2H3,(H,29,30)
InChIKeyVXPVQVWSYPMKKQ-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.59
Rot. Bonds8

About 3-[4-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]imidazol-1-yl]propanoic acid

3-[4-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]imidazol-1-yl]propanoic acid (PubChem CID 130432249) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-[4-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]imidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]imidazol-1-yl]propanoic acid
PubChem CID130432249
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name3-[4-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]imidazol-1-yl]propanoic acid
SMILESCN(Cc1cn(CCC(=O)O)cn1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H26N4O4/c1-26(13-17-14-28(16-25-17)12-11-23(29)30)27(2)24(31)32-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,14,16,22H,11-13,15H2,1-2H3,(H,29,30)
InChIKeyVXPVQVWSYPMKKQ-UHFFFAOYSA-N
XLogP3.59
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-amino-N-methylcarbamate
CID 10563828
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-methylpyrazol-3-yl)propanoic acid
CID 172529821
3-[2-[2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid
CID 162502768
2-[amino(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 173067102
(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-phenylpentanoic acid
CID 177277596
9H-fluoren-9-ylmethyl N-phenyl-N-trimethylsilylcarbamate
CID 54486413
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
2-(5-chloro-1,3-thiazol-2-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 107124404
2-[ethoxy(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 176719721
9H-fluoren-9-ylmethyl benzimidazole-1-carboxylate
CID 175850253
(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 172915965
3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 165479101

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]imidazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]imidazol-1-yl]propanoic acid (CID 130432249) is 3-[4-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]imidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]imidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]imidazol-1-yl]propanoic acid is CN(Cc1cn(CCC(=O)O)cn1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[4-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]imidazol-1-yl]propanoic acid?
The InChIKey is VXPVQVWSYPMKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-26(13-17-14-28(16-25-17)12-11-23(29)30)27(2)24(31)32-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,14,16,22H,11-13,15H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]imidazol-1-yl]propanoic acid?
3-[4-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]imidazol-1-yl]propanoic acid has a molecular weight of 434.50 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]imidazol-1-yl]propanoic acid is sourced from PubChem (CID 130432249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).