6-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylheptanoic acid

C28H36N2O5 — CID 165446886

IUPAC6-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)CC(C)(C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H36N2O5/c1-18(26(32)33)10-9-11-19(2)29-25(31)16-28(3,4)30-27(34)35-17-24-22-14-7-5-12-20(22)21-13-6-8-15-23(21)24/h5-8,12-15,18-19,24H,9-11,16-17H2,1-4H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeyWBEJGKCOTZHVJV-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.09
Rot. Bonds11

About 6-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylheptanoic acid

6-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylheptanoic acid (PubChem CID 165446886) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 6-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylheptanoic acid.

Molecular Properties

Compound Name6-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylheptanoic acid
PubChem CID165446886
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name6-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)CC(C)(C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H36N2O5/c1-18(26(32)33)10-9-11-19(2)29-25(31)16-28(3,4)30-27(34)35-17-24-22-14-7-5-12-20(22)21-13-6-8-15-23(21)24/h5-8,12-15,18-19,24H,9-11,16-17H2,1-4H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeyWBEJGKCOTZHVJV-UHFFFAOYSA-N
XLogP5.09
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylheptanoic acid with MolForge

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Related Compounds

(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]benzoic acid
CID 165486133
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,7,7-trimethyloctanoic acid
CID 170881764
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-4-methylpentanoic acid
CID 96581934
9H-fluoren-9-ylmethyl N-heptan-2-ylcarbamate
CID 118461270
(2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 142490864
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy]hexanoic acid
CID 124522591
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-methylbutanoic acid
CID 165483758
5-(2-cyclopropylpropan-2-ylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 10671264
(2S)-6-amino-7-(1-deuterio-2-methylpropan-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxoheptanoic acid
CID 155679519
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylheptanoic acid?
The IUPAC name of 6-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylheptanoic acid (CID 165446886) is 6-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylheptanoic acid.
What is the SMILES notation for 6-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylheptanoic acid?
The canonical SMILES for 6-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylheptanoic acid is CC(CCCC(C)C(=O)O)NC(=O)CC(C)(C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 6-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylheptanoic acid?
The InChIKey is WBEJGKCOTZHVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-18(26(32)33)10-9-11-19(2)29-25(31)16-28(3,4)30-27(34)35-17-24-22-14-7-5-12-20(22)21-13-6-8-15-23(21)24/h5-8,12-15,18-19,24H,9-11,16-17H2,1-4H3,(H,29,31)(H,30,34)(H,32,33).
What are the key properties of 6-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylheptanoic acid?
6-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylheptanoic acid has a molecular weight of 480.61 g/mol, XLogP of 5.09, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylheptanoic acid is sourced from PubChem (CID 165446886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).