3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-5,5-dimethylhexanoic acid

C28H36N2O5 — CID 165487799

IUPAC3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-5,5-dimethylhexanoic acid
SMILESCC(CCC(=O)NC(CC(=O)O)CC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H36N2O5/c1-18(13-14-25(31)30-19(15-26(32)33)16-28(2,3)4)29-27(34)35-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,18-19,24H,13-17H2,1-4H3,(H,29,34)(H,30,31)(H,32,33)
InChIKeyLXWMUZNHFIUZPO-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.09
Rot. Bonds10

About 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-5,5-dimethylhexanoic acid

3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-5,5-dimethylhexanoic acid (PubChem CID 165487799) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-5,5-dimethylhexanoic acid
PubChem CID165487799
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-5,5-dimethylhexanoic acid
SMILESCC(CCC(=O)NC(CC(=O)O)CC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H36N2O5/c1-18(13-14-25(31)30-19(15-26(32)33)16-28(2,3)4)29-27(34)35-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,18-19,24H,13-17H2,1-4H3,(H,29,34)(H,30,31)(H,32,33)
InChIKeyLXWMUZNHFIUZPO-UHFFFAOYSA-N
XLogP5.09
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

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

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Related Compounds

(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethylhexanoic acid
CID 163358524
9H-fluoren-9-ylmethyl N-[(2R)-pentan-2-yl]carbamate
CID 142703958
(3S)-3-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]amino]butanoic acid
CID 165476504
(3R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]pentanoic acid
CID 165466286
(3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid
CID 7010013
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,7,7-trimethyloctanoic acid
CID 170881764
(3R)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]pentanoic acid
CID 165499514
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 6924106
9H-fluoren-9-ylmethyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 101460179
9H-fluoren-9-ylmethyl N-(1-sulfanylpropan-2-yl)carbamate
CID 20732098
(3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-4-phenylbutanoic acid
CID 11297127
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-phenylpentanoic acid
CID 2761612

Frequently Asked Questions

What is the IUPAC name of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-5,5-dimethylhexanoic acid?
The IUPAC name of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-5,5-dimethylhexanoic acid (CID 165487799) is 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-5,5-dimethylhexanoic acid.
What is the SMILES notation for 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-5,5-dimethylhexanoic acid?
The canonical SMILES for 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-5,5-dimethylhexanoic acid is CC(CCC(=O)NC(CC(=O)O)CC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-5,5-dimethylhexanoic acid?
The InChIKey is LXWMUZNHFIUZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-18(13-14-25(31)30-19(15-26(32)33)16-28(2,3)4)29-27(34)35-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,18-19,24H,13-17H2,1-4H3,(H,29,34)(H,30,31)(H,32,33).
What are the key properties of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-5,5-dimethylhexanoic acid?
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-5,5-dimethylhexanoic acid has a molecular weight of 480.61 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 165487799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).