3-[3-[9H-fluoren-9-ylmethoxycarbonyl(2-methylpropyl)amino]propanoyl-propylamino]propanoic acid

C28H36N2O5 — CID 71106297

IUPAC3-[3-[9H-fluoren-9-ylmethoxycarbonyl(2-methylpropyl)amino]propanoyl-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)C(=O)CCN(CC(C)C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H36N2O5/c1-4-15-29(17-14-27(32)33)26(31)13-16-30(18-20(2)3)28(34)35-19-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-12,20,25H,4,13-19H2,1-3H3,(H,32,33)
InChIKeyZAHDWRZJRSDGOU-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.00
Rot. Bonds12

About 3-[3-[9H-fluoren-9-ylmethoxycarbonyl(2-methylpropyl)amino]propanoyl-propylamino]propanoic acid

3-[3-[9H-fluoren-9-ylmethoxycarbonyl(2-methylpropyl)amino]propanoyl-propylamino]propanoic acid (PubChem CID 71106297) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 3-[3-[9H-fluoren-9-ylmethoxycarbonyl(2-methylpropyl)amino]propanoyl-propylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[9H-fluoren-9-ylmethoxycarbonyl(2-methylpropyl)amino]propanoyl-propylamino]propanoic acid
PubChem CID71106297
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name3-[3-[9H-fluoren-9-ylmethoxycarbonyl(2-methylpropyl)amino]propanoyl-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)C(=O)CCN(CC(C)C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H36N2O5/c1-4-15-29(17-14-27(32)33)26(31)13-16-30(18-20(2)3)28(34)35-19-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-12,20,25H,4,13-19H2,1-3H3,(H,32,33)
InChIKeyZAHDWRZJRSDGOU-UHFFFAOYSA-N
XLogP5.00
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[9H-fluoren-9-ylmethoxycarbonyl(pentyl)amino]acetic acid
CID 125449008
9H-fluoren-9-ylmethyl N-hydroxy-N-propylcarbamate
CID 86810454
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 165479101
2-[9H-fluoren-9-ylmethoxycarbonyl(1-hydroxyethyl)amino]acetic acid
CID 22364292
3-[9H-fluoren-9-ylmethoxycarbonyl-[(3-fluorophenyl)methyl]amino]propanoic acid
CID 165469984
3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-propylamino]propanoic acid
CID 178193354
methyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methylpentanoate
CID 46930137
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(3-methylbutyl)amino]-3-sulfanylpropanoic acid
CID 155906592
2-[ethoxy(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 176719721
2-[(9H-fluoren-9-ylmethoxycarbonylamino)-pentylamino]acetic acid
CID 58152522
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-(2-methoxyethoxy)ethyl]amino]pentanedioic acid
CID 54036337

Frequently Asked Questions

What is the IUPAC name of 3-[3-[9H-fluoren-9-ylmethoxycarbonyl(2-methylpropyl)amino]propanoyl-propylamino]propanoic acid?
The IUPAC name of 3-[3-[9H-fluoren-9-ylmethoxycarbonyl(2-methylpropyl)amino]propanoyl-propylamino]propanoic acid (CID 71106297) is 3-[3-[9H-fluoren-9-ylmethoxycarbonyl(2-methylpropyl)amino]propanoyl-propylamino]propanoic acid.
What is the SMILES notation for 3-[3-[9H-fluoren-9-ylmethoxycarbonyl(2-methylpropyl)amino]propanoyl-propylamino]propanoic acid?
The canonical SMILES for 3-[3-[9H-fluoren-9-ylmethoxycarbonyl(2-methylpropyl)amino]propanoyl-propylamino]propanoic acid is CCCN(CCC(=O)O)C(=O)CCN(CC(C)C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[3-[9H-fluoren-9-ylmethoxycarbonyl(2-methylpropyl)amino]propanoyl-propylamino]propanoic acid?
The InChIKey is ZAHDWRZJRSDGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-4-15-29(17-14-27(32)33)26(31)13-16-30(18-20(2)3)28(34)35-19-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-12,20,25H,4,13-19H2,1-3H3,(H,32,33).
What are the key properties of 3-[3-[9H-fluoren-9-ylmethoxycarbonyl(2-methylpropyl)amino]propanoyl-propylamino]propanoic acid?
3-[3-[9H-fluoren-9-ylmethoxycarbonyl(2-methylpropyl)amino]propanoyl-propylamino]propanoic acid has a molecular weight of 480.61 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[9H-fluoren-9-ylmethoxycarbonyl(2-methylpropyl)amino]propanoyl-propylamino]propanoic acid is sourced from PubChem (CID 71106297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).