4-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoyl]amino]butanoic acid

C25H27F3N2O5 — CID 165460750

IUPAC4-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CC(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F
InChIInChI=1S/C25H27F3N2O5/c26-25(27,28)16(14-22(31)29-12-5-10-23(32)33)11-13-30-24(34)35-15-21-19-8-3-1-6-17(19)18-7-2-4-9-20(18)21/h1-4,6-9,16,21H,5,10-15H2,(H,29,31)(H,30,34)(H,32,33)
InChIKeyLHMWDMVFTHVDMX-UHFFFAOYSA-N
MW492.49 g/mol
LogP4.46
Rot. Bonds11

About 4-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoyl]amino]butanoic acid

4-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoyl]amino]butanoic acid (PubChem CID 165460750) has the molecular formula C25H27F3N2O5 and a molecular weight of 492.49 g/mol. Its IUPAC name is 4-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoyl]amino]butanoic acid
PubChem CID165460750
Molecular FormulaC25H27F3N2O5
Molecular Weight492.49 g/mol
Exact Mass492.19
IUPAC Name4-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CC(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F
InChIInChI=1S/C25H27F3N2O5/c26-25(27,28)16(14-22(31)29-12-5-10-23(32)33)11-13-30-24(34)35-15-21-19-8-3-1-6-17(19)18-7-2-4-9-20(18)21/h1-4,6-9,16,21H,5,10-15H2,(H,29,31)(H,30,34)(H,32,33)
InChIKeyLHMWDMVFTHVDMX-UHFFFAOYSA-N
XLogP4.46
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 118448290
9H-fluoren-9-ylmethyl N-(4,4-difluorobutyl)carbamate
CID 164675149
6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 154704999
5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
CID 156889446
(3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid
CID 165498296
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride
CID 134830437
(2S)-2-amino-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 7019764
6-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]oxyacetyl]amino]hexanoic acid
CID 155427273
4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]-4-oxobutanoic acid
CID 70264065
1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]azetidine-3-carboxylic acid
CID 165494853
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]acetic acid
CID 162720748
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoyl]amino]butanoic acid?
The IUPAC name of 4-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoyl]amino]butanoic acid (CID 165460750) is 4-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoyl]amino]butanoic acid is O=C(O)CCCNC(=O)CC(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F.
What is the InChIKey of 4-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoyl]amino]butanoic acid?
The InChIKey is LHMWDMVFTHVDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O5/c26-25(27,28)16(14-22(31)29-12-5-10-23(32)33)11-13-30-24(34)35-15-21-19-8-3-1-6-17(19)18-7-2-4-9-20(18)21/h1-4,6-9,16,21H,5,10-15H2,(H,29,31)(H,30,34)(H,32,33).
What are the key properties of 4-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoyl]amino]butanoic acid?
4-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoyl]amino]butanoic acid has a molecular weight of 492.49 g/mol, XLogP of 4.46, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoyl]amino]butanoic acid is sourced from PubChem (CID 165460750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).